MMsINC Database Search


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MMsINC code: MMs00844806

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

Oc1cc(O)ccc1C(=O)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1375 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.20771	SlogP: 2.63722	Reactive groups: 0

Topological Properties
Globularity: 0.200449	Sterimol/B1: 2.21364	Sterimol/B2: 3.34434	Sterimol/B3: 5.03993
Sterimol/B4: 6.01411	Sterimol/L: 12.7013

Surface and Volume Properties
Accessible surface: 433.407	Positive charged surface: 245.229	Negative charged surface: 188.178	Volume: 220.875
Hydrophobic surface: 313.39	Hydrophilic surface: 120.017

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.