MMsINC Database Search


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MMsINC code: MMs01535993

Type: Tautomer
Formula: C₁₁H₁₀O₃

SMILES:

o1c2c(cc1CCC(O)=O)cccc2

InChI:

InChI=1/C11H10O3/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-4,7H,5-6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2544 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -2.89592	SlogP: 2.44997	Reactive groups: 0

Topological Properties
Globularity: 0.0480364	Sterimol/B1: 2.6512	Sterimol/B2: 3.28249	Sterimol/B3: 3.30241
Sterimol/B4: 4.59606	Sterimol/L: 13.7267

Surface and Volume Properties
Accessible surface: 401.15	Positive charged surface: 230.377	Negative charged surface: 164.93	Volume: 180.75
Hydrophobic surface: 291.986	Hydrophilic surface: 109.164

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01535992
ENAMINE-ZINC04218924