MMsINC Database Search


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MMsINC code: MMs00081905

Type: Ionized
Formula: C₁₅H₁₈NO₃-

SMILES:

O=C(NCc1ccccc1)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C15H19NO3/c17-14(16-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)15(18)19/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,17)(H,18,19)/p-1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.83726 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -2.88308	SlogP: 1.1255	Reactive groups: 0

Topological Properties
Globularity: 0.0980021	Sterimol/B1: 2.62191	Sterimol/B2: 3.38076	Sterimol/B3: 4.7919
Sterimol/B4: 5.87663	Sterimol/L: 14.1769

Surface and Volume Properties
Accessible surface: 485.838	Positive charged surface: 308.525	Negative charged surface: 177.313	Volume: 255.25
Hydrophobic surface: 388.723	Hydrophilic surface: 97.115

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:

MMs00081904
ASINEX-ZINC00142882