MMsINC Database Search


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MMsINC code: MMs02331898

Type: Ionized
Formula: C₉H₁₆NO₄-

SMILES:

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

InChI:

InChI=1/C9H17NO4/c1-4-6(3)7(8(11)12)10-9(13)14-5-2/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)/p-1/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.21983 kcal/mol

Physical Properties
Molecular Weight: 202.23 g/mol	logS: -1.6694	SlogP: -0.1029	Reactive groups: 0

Topological Properties
Globularity: 0.133999	Sterimol/B1: 2.4869	Sterimol/B2: 3.26914	Sterimol/B3: 3.51596
Sterimol/B4: 7.2979	Sterimol/L: 12.4425

Surface and Volume Properties
Accessible surface: 429.031	Positive charged surface: 278.741	Negative charged surface: 150.291	Volume: 199.625
Hydrophobic surface: 245.238	Hydrophilic surface: 183.793

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:

MMs02331897
NCID-ZINC01702627