MMsINC Database Search


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MMsINC code: MMs00002582

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

O(C(=O)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4527 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.53451	SlogP: 3.31	Reactive groups: 0

Topological Properties
Globularity: 0.0728034	Sterimol/B1: 3.39055	Sterimol/B2: 3.61713	Sterimol/B3: 3.61909
Sterimol/B4: 5.09239	Sterimol/L: 14.3718

Surface and Volume Properties
Accessible surface: 450.438	Positive charged surface: 245.627	Negative charged surface: 204.81	Volume: 217.5
Hydrophobic surface: 407.811	Hydrophilic surface: 42.627

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.