MMsINC Database Search


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MMsINC code: MMs02253808

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(C(C(C)c1ccccc1)c1ccccc1C)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C23H21NO4/c1-16-8-6-7-11-21(16)22(17(2)18-9-4-3-5-10-18)28-23(25)19-12-14-20(15-13-19)24(26)27/h3-15,17,22H,1-2H3/t17-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.086 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.8298	SlogP: 5.70052	Reactive groups: 0

Topological Properties
Globularity: 0.134171	Sterimol/B1: 2.31668	Sterimol/B2: 4.53618	Sterimol/B3: 5.82865
Sterimol/B4: 6.16657	Sterimol/L: 17.9324

Surface and Volume Properties
Accessible surface: 619.807	Positive charged surface: 311.229	Negative charged surface: 308.578	Volume: 364
Hydrophobic surface: 494.553	Hydrophilic surface: 125.254

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

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Ions/Tautomers related molecules: no related molecules available.