MMsINC Database Search


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MMsINC code: MMs02457295

Type: Ionized
Formula: C₁₃H₁₃O₃-

SMILES:

O=C1CC(Cc2c1cccc2)CCC(=O)[O-]

InChI:

InChI=1/C13H14O3/c14-12-8-9(5-6-13(15)16)7-10-3-1-2-4-11(10)12/h1-4,9H,5-8H2,(H,15,16)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.264 kcal/mol

Physical Properties
Molecular Weight: 217.244 g/mol	logS: -2.48534	SlogP: 0.96177	Reactive groups: 0

Topological Properties
Globularity: 0.0487285	Sterimol/B1: 2.72034	Sterimol/B2: 2.97991	Sterimol/B3: 3.31527
Sterimol/B4: 5.81737	Sterimol/L: 14.2138

Surface and Volume Properties
Accessible surface: 422.373	Positive charged surface: 235.112	Negative charged surface: 187.26	Volume: 209.125
Hydrophobic surface: 284.376	Hydrophilic surface: 137.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02457294
NCID-ZINC05385324