MMsINC Database Search


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MMsINC code: MMs00814209

Type: Neutral
Formula: C₂₃H₂₃NO₄

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C23H23NO4/c25-22(18-1-5-20(6-2-18)24(26)27)28-21-7-3-19(4-8-21)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17H,9-14H2/t15-,16+,17-,23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.987 kcal/mol

Physical Properties
Molecular Weight: 377.44 g/mol	logS: -9.09395	SlogP: 5.2818	Reactive groups: 0

Topological Properties
Globularity: 0.0509875	Sterimol/B1: 2.76761	Sterimol/B2: 3.35818	Sterimol/B3: 4.20208
Sterimol/B4: 5.07339	Sterimol/L: 19.7924

Surface and Volume Properties
Accessible surface: 619.795	Positive charged surface: 364.719	Negative charged surface: 255.076	Volume: 354.375
Hydrophobic surface: 505.97	Hydrophilic surface: 113.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.