MMsINC Database Search


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MMsINC code: MMs00020281

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

OC(C(=O)c1ccccc1)(C)c1ccccc1

InChI:

InChI=1/C15H14O2/c1-15(17,13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12/h2-11,17H,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4013 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.58236	SlogP: 3.0885	Reactive groups: 0

Topological Properties
Globularity: 0.245368	Sterimol/B1: 2.34193	Sterimol/B2: 3.26627	Sterimol/B3: 4.73084
Sterimol/B4: 6.9574	Sterimol/L: 11.3153

Surface and Volume Properties
Accessible surface: 433.321	Positive charged surface: 236.701	Negative charged surface: 196.62	Volume: 228.625
Hydrophobic surface: 367.687	Hydrophilic surface: 65.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.