MMsINC Database Search


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MMsINC code: MMs02356896

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

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

InChI:

InChI=1/C23H21NO5/c1-16(17-10-14-21(28-2)15-11-17)22(18-6-4-3-5-7-18)29-23(25)19-8-12-20(13-9-19)24(26)27/h3-16,22H,1-2H3/t16-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.185 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -6.40626	SlogP: 5.4007	Reactive groups: 0

Topological Properties
Globularity: 0.18255	Sterimol/B1: 3.8807	Sterimol/B2: 4.38461	Sterimol/B3: 5.30613
Sterimol/B4: 8.70344	Sterimol/L: 14.7537

Surface and Volume Properties
Accessible surface: 665.217	Positive charged surface: 359.7	Negative charged surface: 305.516	Volume: 373
Hydrophobic surface: 532.072	Hydrophilic surface: 133.145

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