MMsINC Database Search


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MMsINC code: MMs02660235

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

Oc1cc(O)ccc1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C14H12O3/c1-9-2-4-10(5-3-9)14(17)12-7-6-11(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)=67.0515 kcal/mol

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

Topological Properties
Globularity: 0.111638	Sterimol/B1: 2.54914	Sterimol/B2: 3.63019	Sterimol/B3: 4.1121
Sterimol/B4: 5.74582	Sterimol/L: 13.8693

Surface and Volume Properties
Accessible surface: 447.469	Positive charged surface: 252.774	Negative charged surface: 194.696	Volume: 221.375
Hydrophobic surface: 321.869	Hydrophilic surface: 125.6

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.