MMsINC Database Search


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MMsINC code: MMs02880667

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)CCCC(=O)[O-]

InChI:

InChI=1/C18H19NO3/c20-16(12-7-13-17(21)22)19-18(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,18H,7,12-13H2,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.679 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -3.52081	SlogP: 1.9079	Reactive groups: 0

Topological Properties
Globularity: 0.102794	Sterimol/B1: 2.43314	Sterimol/B2: 3.54196	Sterimol/B3: 3.58872
Sterimol/B4: 9.69259	Sterimol/L: 14.5507

Surface and Volume Properties
Accessible surface: 571.877	Positive charged surface: 310.579	Negative charged surface: 261.299	Volume: 299
Hydrophobic surface: 436.387	Hydrophilic surface: 135.49

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02880666
PUBCHEM-ZINC02172460