MMsINC Database Search


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MMsINC code: MMs02764767

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C([O-])c1cccc(NC(=O)C(CC)c2ccccc2)c1C

InChI:

InChI=1/C18H19NO3/c1-3-14(13-8-5-4-6-9-13)17(20)19-16-11-7-10-15(12(16)2)18(21)22/h4-11,14H,3H2,1-2H3,(H,19,20)(H,21,22)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0299 kcal/mol

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

Topological Properties
Globularity: 0.14872	Sterimol/B1: 2.51298	Sterimol/B2: 2.64275	Sterimol/B3: 6.06171
Sterimol/B4: 6.83842	Sterimol/L: 14.2119

Surface and Volume Properties
Accessible surface: 546.244	Positive charged surface: 298.149	Negative charged surface: 248.095	Volume: 297.875
Hydrophobic surface: 422.254	Hydrophilic surface: 123.99

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:

MMs02764766
PUBCHEM-ZINC01074861