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MMsINC code: MMs02260105

Type: Ionized
Formula: C₁₂H₁₄NO₃-

SMILES:

Oc1cc(N2CCCCC2)ccc1C(=O)[O-]

InChI:

InChI=1/C12H15NO3/c14-11-8-9(4-5-10(11)12(15)16)13-6-2-1-3-7-13/h4-5,8,14H,1-3,6-7H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9865 kcal/mol

Physical Properties
Molecular Weight: 220.248 g/mol	logS: -1.93434	SlogP: 0.746	Reactive groups: 0

Topological Properties
Globularity: 0.0692944	Sterimol/B1: 2.42585	Sterimol/B2: 3.03538	Sterimol/B3: 3.78356
Sterimol/B4: 5.3237	Sterimol/L: 13.1237

Surface and Volume Properties
Accessible surface: 413.614	Positive charged surface: 264.035	Negative charged surface: 149.579	Volume: 210.125
Hydrophobic surface: 287.052	Hydrophilic surface: 126.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02260104
NCID-ZINC01608678