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MMsINC code: MMs01282480

Type: Ionized
Formula: C₁₄H₁₅N₂O₄-

SMILES:

O=C(NC1CC1)c1ccccc1NC(=O)CCC(=O)[O-]

InChI:

InChI=1/C14H16N2O4/c17-12(7-8-13(18)19)16-11-4-2-1-3-10(11)14(20)15-9-5-6-9/h1-4,9H,5-8H2,(H,15,20)(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5916 kcal/mol

Physical Properties
Molecular Weight: 275.284 g/mol	logS: -2.30561	SlogP: 0.0474	Reactive groups: 0

Topological Properties
Globularity: 0.0279379	Sterimol/B1: 2.59962	Sterimol/B2: 2.83425	Sterimol/B3: 3.04493
Sterimol/B4: 8.61803	Sterimol/L: 15.4058

Surface and Volume Properties
Accessible surface: 524.988	Positive charged surface: 303.421	Negative charged surface: 221.567	Volume: 258.375
Hydrophobic surface: 316.136	Hydrophilic surface: 208.852

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01282479
ENAMINE-ZINC02661431