MMsINC Database Search


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MMsINC code: MMs00916015

Type: Ionized
Formula: C₁₅H₂₀NO₃-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])CCCCC

InChI:

InChI=1/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6755 kcal/mol

Physical Properties
Molecular Weight: 262.329 g/mol	logS: -3.60356	SlogP: 1.04407	Reactive groups: 0

Topological Properties
Globularity: 0.0810259	Sterimol/B1: 3.46659	Sterimol/B2: 3.47223	Sterimol/B3: 5.54611
Sterimol/B4: 6.0561	Sterimol/L: 14.2816

Surface and Volume Properties
Accessible surface: 522.188	Positive charged surface: 334.717	Negative charged surface: 187.471	Volume: 272
Hydrophobic surface: 388.08	Hydrophilic surface: 134.108

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00916014
CHEMDIV-ZINC03664671