MMsINC Database Search


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MMsINC code: MMs02914627

Type: Ionized
Formula: C₁₂H₂₀NO₃-

SMILES:

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

InChI:

InChI=1/C12H21NO3/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(15)16/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)/p-1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.81684 kcal/mol

Physical Properties
Molecular Weight: 226.296 g/mol	logS: -2.15938	SlogP: 0.459	Reactive groups: 0

Topological Properties
Globularity: 0.0583459	Sterimol/B1: 2.53998	Sterimol/B2: 3.30322	Sterimol/B3: 3.76098
Sterimol/B4: 5.87948	Sterimol/L: 14.8792

Surface and Volume Properties
Accessible surface: 465.646	Positive charged surface: 335.376	Negative charged surface: 130.27	Volume: 230.125
Hydrophobic surface: 349.004	Hydrophilic surface: 116.642

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:

MMs02914626
PUBCHEM-ZINC02741777