MMsINC Database Search


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MMsINC code: MMs02347466

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O=C(C(C(C(=O)c1ccccc1)C(=O)C)C(=O)C)c1ccccc1

InChI:

InChI=1/C20H18O4/c1-13(21)17(19(23)15-9-5-3-6-10-15)18(14(2)22)20(24)16-11-7-4-8-12-16/h3-12,17-18H,1-2H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7768 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -3.97942	SlogP: 3.1626	Reactive groups: 0

Topological Properties
Globularity: 0.0989592	Sterimol/B1: 2.37488	Sterimol/B2: 3.50706	Sterimol/B3: 3.75299
Sterimol/B4: 8.2255	Sterimol/L: 15.1504

Surface and Volume Properties
Accessible surface: 556.84	Positive charged surface: 267.285	Negative charged surface: 289.555	Volume: 313.25
Hydrophobic surface: 466.643	Hydrophilic surface: 90.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02347467 NCID-ZINC01723155	MMs02347469 NCID-ZINC01723155	MMs02347468 NCID-ZINC01723155
MMs02347470 NCID-ZINC01723155