MMsINC Database Search


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MMsINC code: MMs01884021

Type: Neutral
Formula: C₂₃H₁₉NO₆

SMILES:

O1c2c(cccc2)C(=O)CC1c1cc(COc2ccc([N+](=O)[O-])cc2)c(OC)cc1

InChI:

InChI=1/C23H19NO6/c1-28-21-11-6-15(23-13-20(25)19-4-2-3-5-22(19)30-23)12-16(21)14-29-18-9-7-17(8-10-18)24(26)27/h2-12,23H,13-14H2,1H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.412 kcal/mol

Physical Properties
Molecular Weight: 405.406 g/mol	logS: -6.19772	SlogP: 5.2508	Reactive groups: 0

Topological Properties
Globularity: 0.0425449	Sterimol/B1: 2.14247	Sterimol/B2: 3.93914	Sterimol/B3: 4.00054
Sterimol/B4: 10.6889	Sterimol/L: 19.8979

Surface and Volume Properties
Accessible surface: 679.161	Positive charged surface: 376.778	Negative charged surface: 302.383	Volume: 368.125
Hydrophobic surface: 546.003	Hydrophilic surface: 133.158

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.