MMsINC Database Search


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MMsINC code: MMs00093545

Type: Neutral
Formula: C₁₂H₁₀O₂

SMILES:

O1C(=CC=CC1=O)c1ccc(cc1)C

InChI:

InChI=1/C12H10O2/c1-9-5-7-10(8-6-9)11-3-2-4-12(13)14-11/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5699 kcal/mol

Physical Properties
Molecular Weight: 186.21 g/mol	logS: -3.78677	SlogP: 2.44892	Reactive groups: 0

Topological Properties
Globularity: 0.00683013	Sterimol/B1: 2.10298	Sterimol/B2: 2.5122	Sterimol/B3: 3.59299
Sterimol/B4: 4.14268	Sterimol/L: 13.0285

Surface and Volume Properties
Accessible surface: 394.246	Positive charged surface: 202.468	Negative charged surface: 191.778	Volume: 184.75
Hydrophobic surface: 332.416	Hydrophilic surface: 61.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.