MMsINC Database Search


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MMsINC code: MMs00847475

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C(NC(CCc1ccccc1)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H19NO3/c1-13(11-12-14-7-3-2-4-8-14)19-17(20)15-9-5-6-10-16(15)18(21)22/h2-10,13H,11-12H2,1H3,(H,19,20)(H,21,22)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8603 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -4.11921	SlogP: 1.80117	Reactive groups: 0

Topological Properties
Globularity: 0.0570015	Sterimol/B1: 2.26716	Sterimol/B2: 2.50234	Sterimol/B3: 4.39842
Sterimol/B4: 7.96909	Sterimol/L: 15.9548

Surface and Volume Properties
Accessible surface: 534.612	Positive charged surface: 286.523	Negative charged surface: 248.089	Volume: 296.5
Hydrophobic surface: 434.666	Hydrophilic surface: 99.946

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:

MMs00847474
CHEMDIV-ZINC00261247