MMsINC Database Search


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MMsINC code: MMs02357831

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

o1c2c(cccc2)c(C(=O)C)c1-c1ccc(O)cc1

InChI:

InChI=1/C16H12O3/c1-10(17)15-13-4-2-3-5-14(13)19-16(15)11-6-8-12(18)9-7-11/h2-9,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3033 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -5.17571	SlogP: 4.008	Reactive groups: 0

Topological Properties
Globularity: 0.0737596	Sterimol/B1: 2.31022	Sterimol/B2: 2.53335	Sterimol/B3: 4.27369
Sterimol/B4: 7.30607	Sterimol/L: 14.4201

Surface and Volume Properties
Accessible surface: 474.737	Positive charged surface: 259.454	Negative charged surface: 210.791	Volume: 241.5
Hydrophobic surface: 385.538	Hydrophilic surface: 89.199

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.