MMsINC Database Search


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MMsINC code: MMs03407664

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C(NC(C(C)C)C(=O)[O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H19NO3/c1-12(2)16(18(21)22)19-17(20)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12,16H,1-2H3,(H,19,20)(H,21,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0691 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -4.94443	SlogP: 1.8579	Reactive groups: 0

Topological Properties
Globularity: 0.0503028	Sterimol/B1: 3.11454	Sterimol/B2: 3.63387	Sterimol/B3: 4.29677
Sterimol/B4: 4.53581	Sterimol/L: 17.5107

Surface and Volume Properties
Accessible surface: 552.445	Positive charged surface: 293.363	Negative charged surface: 254.125	Volume: 296.625
Hydrophobic surface: 412.602	Hydrophilic surface: 139.843

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:

MMs03407663
PUBCHEM-ZINC05835209