MMsINC Database Search


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MMsINC code: MMs00047780

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

O(c1cc(ccc1)C(OC)=O)c1ccccc1

InChI:

InChI=1/C14H12O3/c1-16-14(15)11-6-5-9-13(10-11)17-12-7-3-2-4-8-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.75 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.54932	SlogP: 3.2655	Reactive groups: 0

Topological Properties
Globularity: 0.0776364	Sterimol/B1: 2.37177	Sterimol/B2: 3.26704	Sterimol/B3: 3.72099
Sterimol/B4: 6.702	Sterimol/L: 14.4104

Surface and Volume Properties
Accessible surface: 456.869	Positive charged surface: 280.516	Negative charged surface: 176.353	Volume: 221.875
Hydrophobic surface: 416.82	Hydrophilic surface: 40.049

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.