MMsINC Database Search


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MMsINC code: MMs00003509

Type: Neutral
Formula: C₁₀H₈O₂

SMILES:

O1C=CC(=O)c2cc(ccc12)C

InChI:

InChI=1/C10H8O2/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7581 kcal/mol

Physical Properties
Molecular Weight: 160.172 g/mol	logS: -2.95571	SlogP: 2.08382	Reactive groups: 1

Topological Properties
Globularity: 0.0128755	Sterimol/B1: 2.10195	Sterimol/B2: 2.5132	Sterimol/B3: 3.68347
Sterimol/B4: 4.97274	Sterimol/L: 10.9343

Surface and Volume Properties
Accessible surface: 342.608	Positive charged surface: 175.015	Negative charged surface: 167.593	Volume: 154.75
Hydrophobic surface: 300.205	Hydrophilic surface: 42.403

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.