MMsINC Database Search


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MMsINC code: MMs02255030

Type: Neutral
Formula: C₂₁H₁₆O₃

SMILES:

Oc1c(cc(cc1C(=O)c1ccccc1)C)C(=O)c1ccccc1

InChI:

InChI=1/C21H16O3/c1-14-12-17(19(22)15-8-4-2-5-9-15)21(24)18(13-14)20(23)16-10-6-3-7-11-16/h2-13,24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.052 kcal/mol

Physical Properties
Molecular Weight: 316.356 g/mol	logS: -5.64247	SlogP: 4.16262	Reactive groups: 0

Topological Properties
Globularity: 0.162596	Sterimol/B1: 2.08153	Sterimol/B2: 2.53314	Sterimol/B3: 5.5163
Sterimol/B4: 9.48809	Sterimol/L: 14.1972

Surface and Volume Properties
Accessible surface: 555.877	Positive charged surface: 288.343	Negative charged surface: 267.534	Volume: 311.125
Hydrophobic surface: 460.851	Hydrophilic surface: 95.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.