MMsINC Database Search


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MMsINC code: MMs02875613

Type: Ionized
Formula: C₁₆H₁₆NO₃-

SMILES:

O(Cc1ccc(cc1)-c1ccc(cc1)CC(=O)[O-])CN

InChI:

InChI=1/C16H17NO3/c17-11-20-10-13-3-7-15(8-4-13)14-5-1-12(2-6-14)9-16(18)19/h1-8H,9-11,17H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0311 kcal/mol

Physical Properties
Molecular Weight: 270.308 g/mol	logS: -3.61564	SlogP: 1.34517	Reactive groups: 0

Topological Properties
Globularity: 0.046567	Sterimol/B1: 2.48088	Sterimol/B2: 2.49924	Sterimol/B3: 4.53465
Sterimol/B4: 4.64374	Sterimol/L: 17.1329

Surface and Volume Properties
Accessible surface: 533.965	Positive charged surface: 313.376	Negative charged surface: 216.204	Volume: 268.625
Hydrophobic surface: 358.647	Hydrophilic surface: 175.318

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02875612
PUBCHEM-ZINC02136747