MMsINC Database Search


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MMsINC code: MMs00533212

Type: Ionized
Formula: C₁₄H₂₄NO₃-

SMILES:

O=C(NC(CC(C)C)C(=O)[O-])C1CCC(CC1)C

InChI:

InChI=1/C14H25NO3/c1-9(2)8-12(14(17)18)15-13(16)11-6-4-10(3)5-7-11/h9-12H,4-8H2,1-3H3,(H,15,16)(H,17,18)/p-1/t10-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1776 kcal/mol

Physical Properties
Molecular Weight: 254.35 g/mol	logS: -3.94856	SlogP: 1.0935	Reactive groups: 0

Topological Properties
Globularity: 0.0785568	Sterimol/B1: 3.3508	Sterimol/B2: 3.79049	Sterimol/B3: 3.82127
Sterimol/B4: 5.59677	Sterimol/L: 14.5512

Surface and Volume Properties
Accessible surface: 509.916	Positive charged surface: 356.115	Negative charged surface: 153.801	Volume: 265.625
Hydrophobic surface: 352.116	Hydrophilic surface: 157.8

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:

MMs00533211
CHEMBLOCK-ZINC02601573