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MMsINC code: MMs01195898

Type: Ionized
Formula: C₁₇H₂₀NO₄-

SMILES:

O1CC(N(C(=O)c2ccccc2C)C12CCCCC2)C(=O)[O-]

InChI:

InChI=1/C17H21NO4/c1-12-7-3-4-8-13(12)15(19)18-14(16(20)21)11-22-17(18)9-5-2-6-10-17/h3-4,7-8,14H,2,5-6,9-11H2,1H3,(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8761 kcal/mol

Physical Properties
Molecular Weight: 302.35 g/mol	logS: -3.97381	SlogP: 1.24632	Reactive groups: 0

Topological Properties
Globularity: 0.201207	Sterimol/B1: 2.25864	Sterimol/B2: 3.81123	Sterimol/B3: 4.55851
Sterimol/B4: 6.93575	Sterimol/L: 14.2173

Surface and Volume Properties
Accessible surface: 497.727	Positive charged surface: 324.597	Negative charged surface: 173.131	Volume: 291.25
Hydrophobic surface: 420.757	Hydrophilic surface: 76.97

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01195897
COMGENEX-ZINC06727697