MMsINC Database Search


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MMsINC code: MMs00007131

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

Oc1ccc(cc1)C(OCc1ccccc1)=O

InChI:

InChI=1/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5567 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.17256	SlogP: 3.0156	Reactive groups: 0

Topological Properties
Globularity: 0.0667375	Sterimol/B1: 3.04067	Sterimol/B2: 3.60985	Sterimol/B3: 3.67301
Sterimol/B4: 5.33835	Sterimol/L: 14.7464

Surface and Volume Properties
Accessible surface: 464.472	Positive charged surface: 259.936	Negative charged surface: 204.536	Volume: 224.125
Hydrophobic surface: 370.309	Hydrophilic surface: 94.163

Pharmacophoric Properties
Hydrogen bond donors: 1	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.