MMsINC Database Search


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MMsINC code: MMs02395862

Type: Neutral
Formula: C₁₇H₁₂O₃

SMILES:

O=C1c2c(cccc2)C(=O)CC1C(=O)c1ccccc1

InChI:

InChI=1/C17H12O3/c18-15-10-14(16(19)11-6-2-1-3-7-11)17(20)13-9-5-4-8-12(13)15/h1-9,14H,10H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9046 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -3.88119	SlogP: 2.9548	Reactive groups: 0

Topological Properties
Globularity: 0.173681	Sterimol/B1: 3.61239	Sterimol/B2: 3.69221	Sterimol/B3: 4.3302
Sterimol/B4: 5.48807	Sterimol/L: 13.7302

Surface and Volume Properties
Accessible surface: 465.168	Positive charged surface: 235.021	Negative charged surface: 230.147	Volume: 247.875
Hydrophobic surface: 385.587	Hydrophilic surface: 79.581

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02395863
NCID-ZINC04714935