MMsINC Database Search


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MMsINC code: MMs02331698

Type: Ionized
Formula: C₁₃H₁₃O₂-

SMILES:

O=C([O-])c1ccccc1C1CCCC=C1

InChI:

InChI=1/C13H14O2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h2,4-6,8-10H,1,3,7H2,(H,14,15)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1611 kcal/mol

Physical Properties
Molecular Weight: 201.245 g/mol	logS: -3.71824	SlogP: 1.8738	Reactive groups: 0

Topological Properties
Globularity: 0.138263	Sterimol/B1: 2.53276	Sterimol/B2: 2.79704	Sterimol/B3: 4.1075
Sterimol/B4: 6.63665	Sterimol/L: 11.8914

Surface and Volume Properties
Accessible surface: 410.335	Positive charged surface: 234.811	Negative charged surface: 175.524	Volume: 204.125
Hydrophobic surface: 310.308	Hydrophilic surface: 100.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02331697
NCID-ZINC01702351