MMsINC Database Search


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MMsINC code: MMs02127591

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

O1c2c(C(=CC1=O)C)c(cc(O)c2)C

InChI:

InChI=1/C11H10O3/c1-6-3-8(12)5-9-11(6)7(2)4-10(13)14-9/h3-5,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9272 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -3.21337	SlogP: 2.02292	Reactive groups: 0

Topological Properties
Globularity: 0.0316168	Sterimol/B1: 2.12505	Sterimol/B2: 2.16309	Sterimol/B3: 2.49044
Sterimol/B4: 7.70784	Sterimol/L: 10.6739

Surface and Volume Properties
Accessible surface: 366.571	Positive charged surface: 203.763	Negative charged surface: 162.808	Volume: 175.125
Hydrophobic surface: 249.441	Hydrophilic surface: 117.13

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.