MMsINC Database Search


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MMsINC code: MMs02575463

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1c2c(cc(OC(=O)C(C)(C)C)cc2)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C20H18O4/c1-20(2,3)19(22)23-14-9-10-17-15(11-14)16(21)12-18(24-17)13-7-5-4-6-8-13/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2862 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.50732	SlogP: 4.2543	Reactive groups: 1

Topological Properties
Globularity: 0.0267011	Sterimol/B1: 2.30032	Sterimol/B2: 3.81572	Sterimol/B3: 4.86726
Sterimol/B4: 5.11476	Sterimol/L: 18.4032

Surface and Volume Properties
Accessible surface: 580.812	Positive charged surface: 328.665	Negative charged surface: 252.147	Volume: 312.25
Hydrophobic surface: 464.172	Hydrophilic surface: 116.64

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

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: no related molecules available.