MMsINC Database Search


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MMsINC code: MMs02699895

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C(Nc1ccc(cc1)CC(=O)[O-])C(CC)c1ccccc1

InChI:

InChI=1/C18H19NO3/c1-2-16(14-6-4-3-5-7-14)18(22)19-15-10-8-13(9-11-15)12-17(20)21/h3-11,16H,2,12H2,1H3,(H,19,22)(H,20,21)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8854 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -4.42465	SlogP: 2.11127	Reactive groups: 0

Topological Properties
Globularity: 0.0935948	Sterimol/B1: 2.54212	Sterimol/B2: 3.11561	Sterimol/B3: 4.54609
Sterimol/B4: 7.54052	Sterimol/L: 14.9548

Surface and Volume Properties
Accessible surface: 563.845	Positive charged surface: 309.964	Negative charged surface: 253.881	Volume: 294.25
Hydrophobic surface: 428.038	Hydrophilic surface: 135.807

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:

MMs02699894
PUBCHEM-ZINC00527800