MMsINC Database Search


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MMsINC code: MMs02913916

Type: Ionized
Formula: C₂₀H₁₈NO₃-

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cc(cc2)C)c(C(=O)[O-])c1C

InChI:

InChI=1/C20H19NO3/c1-4-24-15-8-6-14(7-9-15)19-13(3)18(20(22)23)16-11-12(2)5-10-17(16)21-19/h5-11H,4H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.544 kcal/mol

Physical Properties
Molecular Weight: 320.368 g/mol	logS: -5.61043	SlogP: 3.28084	Reactive groups: 0

Topological Properties
Globularity: 0.0364674	Sterimol/B1: 3.02814	Sterimol/B2: 3.77929	Sterimol/B3: 3.99139
Sterimol/B4: 5.96002	Sterimol/L: 18.4282

Surface and Volume Properties
Accessible surface: 590.397	Positive charged surface: 334.34	Negative charged surface: 250.138	Volume: 317.125
Hydrophobic surface: 470.837	Hydrophilic surface: 119.56

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

search links for this molecule:

Parent related molecule:

MMs02913915
PUBCHEM-ZINC02737977