MMsINC Database Search


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MMsINC code: MMs02898713

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O(CC=C)c1ccc(cc1C)CNc1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H19NO3/c1-3-10-22-17-9-8-14(11-13(17)2)12-19-16-7-5-4-6-15(16)18(20)21/h3-9,11,19H,1,10,12H2,2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7624 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -3.88617	SlogP: 2.80182	Reactive groups: 0

Topological Properties
Globularity: 0.0391864	Sterimol/B1: 2.291	Sterimol/B2: 2.67933	Sterimol/B3: 4.67998
Sterimol/B4: 6.08435	Sterimol/L: 18.9892

Surface and Volume Properties
Accessible surface: 575.69	Positive charged surface: 331.376	Negative charged surface: 244.314	Volume: 299.125
Hydrophobic surface: 431.902	Hydrophilic surface: 143.788

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:

MMs02898712
PUBCHEM-ZINC02546407