MMsINC Database Search


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MMsINC code: MMs00591921

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O(C(=O)COc1ccccc1)c1ccccc1C

InChI:

InChI=1/C15H14O3/c1-12-7-5-6-10-14(12)18-15(16)11-17-13-8-3-2-4-9-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6162 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.73623	SlogP: 2.97942	Reactive groups: 0

Topological Properties
Globularity: 0.0662466	Sterimol/B1: 2.30556	Sterimol/B2: 3.41374	Sterimol/B3: 4.17544
Sterimol/B4: 6.09016	Sterimol/L: 16.2464

Surface and Volume Properties
Accessible surface: 484.008	Positive charged surface: 272.209	Negative charged surface: 211.799	Volume: 240.375
Hydrophobic surface: 445.478	Hydrophilic surface: 38.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.