MMsINC Database Search


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MMsINC code: MMs02422394

Type: Ionized
Formula: C₁₄H₁₇O₃-

SMILES:

OC1(CCCCC1c1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C14H18O3/c15-13(16)10-14(17)9-5-4-8-12(14)11-6-2-1-3-7-11/h1-3,6-7,12,17H,4-5,8-10H2,(H,15,16)/p-1/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6755 kcal/mol

Physical Properties
Molecular Weight: 233.287 g/mol	logS: -2.49951	SlogP: 1.2153	Reactive groups: 0

Topological Properties
Globularity: 0.222109	Sterimol/B1: 3.58541	Sterimol/B2: 3.99811	Sterimol/B3: 4.56023
Sterimol/B4: 5.94656	Sterimol/L: 12.1603

Surface and Volume Properties
Accessible surface: 434.684	Positive charged surface: 267.453	Negative charged surface: 167.231	Volume: 230.125
Hydrophobic surface: 338.537	Hydrophilic surface: 96.147

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

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:

MMs02422393
NCID-ZINC04974384