MMsINC Database Search


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MMsINC code: MMs03033635

Type: Ionized
Formula: C₇H₁₂NO₃-

SMILES:

O=C(NCC(=O)[O-])C(CC)C

InChI:

InChI=1/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5823 kcal/mol

Physical Properties
Molecular Weight: 158.177 g/mol	logS: -0.94552	SlogP: -1.1014	Reactive groups: 0

Topological Properties
Globularity: 0.0952769	Sterimol/B1: 2.54077	Sterimol/B2: 3.14709	Sterimol/B3: 3.72639
Sterimol/B4: 3.79803	Sterimol/L: 12.6502

Surface and Volume Properties
Accessible surface: 360.918	Positive charged surface: 222.503	Negative charged surface: 138.415	Volume: 156.75
Hydrophobic surface: 189.965	Hydrophilic surface: 170.953

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:

MMs03033634
PUBCHEM-ZINC03649876