MMsINC Database Search


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MMsINC code: MMs00733827

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C([O-])c1cc(NC(=O)C(CC)c2ccccc2)c(cc1)C

InChI:

InChI=1/C18H19NO3/c1-3-15(13-7-5-4-6-8-13)17(20)19-16-11-14(18(21)22)10-9-12(16)2/h4-11,15H,3H2,1-2H3,(H,19,20)(H,21,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1917 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -4.52365	SlogP: 2.49082	Reactive groups: 0

Topological Properties
Globularity: 0.137775	Sterimol/B1: 2.54381	Sterimol/B2: 2.6166	Sterimol/B3: 5.87557
Sterimol/B4: 7.00108	Sterimol/L: 14.0997

Surface and Volume Properties
Accessible surface: 542.722	Positive charged surface: 299.307	Negative charged surface: 243.415	Volume: 298.25
Hydrophobic surface: 408.709	Hydrophilic surface: 134.013

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

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Parent related molecule:

MMs00733826
CHEMBRIDGE-ZINC02880964