MMsINC Database Search


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MMsINC code: MMs02864996

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C(NC(CCCc1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C13H17NO3/c1-10(15)14-12(13(16)17)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H,14,15)(H,16,17)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6158 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.57312	SlogP: 0.26387	Reactive groups: 0

Topological Properties
Globularity: 0.101346	Sterimol/B1: 2.32221	Sterimol/B2: 3.22334	Sterimol/B3: 3.70574
Sterimol/B4: 7.72524	Sterimol/L: 13.5626

Surface and Volume Properties
Accessible surface: 480.856	Positive charged surface: 272.683	Negative charged surface: 208.173	Volume: 236.5
Hydrophobic surface: 355.123	Hydrophilic surface: 125.733

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:

MMs02864995
PUBCHEM-ZINC02046419