MMsINC Database Search


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MMsINC code: MMs00833868

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

O1c2cc(O)c(cc2-c2c(cccc2)C1=O)CC

InChI:

InChI=1/C15H12O3/c1-2-9-7-12-10-5-3-4-6-11(10)15(17)18-14(12)8-13(9)16/h3-8,16H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9979 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -5.0053	SlogP: 3.15417	Reactive groups: 0

Topological Properties
Globularity: 0.0420126	Sterimol/B1: 2.2089	Sterimol/B2: 3.24728	Sterimol/B3: 3.59382
Sterimol/B4: 5.86036	Sterimol/L: 13.0446

Surface and Volume Properties
Accessible surface: 441.131	Positive charged surface: 238.008	Negative charged surface: 191.82	Volume: 226
Hydrophobic surface: 319.391	Hydrophilic surface: 121.74

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.