MMsINC Database Search


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MMsINC code: MMs02214700

Type: Neutral
Formula: C₁₅H₁₂O₂

SMILES:

O(C(=O)c1c2Cc3c(-c2ccc1)cccc3)C

InChI:

InChI=1/C15H12O2/c1-17-15(16)13-8-4-7-12-11-6-3-2-5-10(11)9-14(12)13/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2378 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -4.66387	SlogP: 3.04437	Reactive groups: 0

Topological Properties
Globularity: 0.0107241	Sterimol/B1: 2.37642	Sterimol/B2: 2.38848	Sterimol/B3: 3.30713
Sterimol/B4: 6.48019	Sterimol/L: 14.3907

Surface and Volume Properties
Accessible surface: 439.933	Positive charged surface: 273.637	Negative charged surface: 155.281	Volume: 222.25
Hydrophobic surface: 409.139	Hydrophilic surface: 30.794

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.