MMsINC Database Search


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MMsINC code: MMs03071165

Type: Ionized
Formula: C₂₀H₁₈NO₃-

SMILES:

O(C)c1ccc(cc1-c1nc2c(cc(cc2C)C)c(c1)C(=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1724 kcal/mol

Physical Properties
Molecular Weight: 320.368 g/mol	logS: -5.75714	SlogP: 3.19916	Reactive groups: 0

Topological Properties
Globularity: 0.0935638	Sterimol/B1: 2.38543	Sterimol/B2: 4.54022	Sterimol/B3: 5.30008
Sterimol/B4: 6.57668	Sterimol/L: 15.342

Surface and Volume Properties
Accessible surface: 557.081	Positive charged surface: 323.795	Negative charged surface: 226.962	Volume: 314
Hydrophobic surface: 457.136	Hydrophilic surface: 99.945

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:

MMs03071164
PUBCHEM-ZINC03756470