MMsINC Database Search


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MMsINC code: MMs00836443

Type: Ionized
Formula: C₁₈H₁₄NO₃-

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H15NO3/c1-11-3-8-16-14(9-11)15(18(20)21)10-17(19-16)12-4-6-13(22-2)7-5-12/h3-10H,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5303 kcal/mol

Physical Properties
Molecular Weight: 292.314 g/mol	logS: -5.12275	SlogP: 2.58232	Reactive groups: 0

Topological Properties
Globularity: 0.0149617	Sterimol/B1: 2.65385	Sterimol/B2: 3.06765	Sterimol/B3: 3.81322
Sterimol/B4: 6.13062	Sterimol/L: 17.4211

Surface and Volume Properties
Accessible surface: 533.513	Positive charged surface: 296.084	Negative charged surface: 226.975	Volume: 282.125
Hydrophobic surface: 425.094	Hydrophilic surface: 108.419

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00836442
CHEMDIV-ZINC00182806