MMsINC Database Search


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MMsINC code: MMs01249262

Type: Neutral
Formula: C₂₃H₂₃NO₅

SMILES:

o1c2CCCCc2c2cc(OC(=O)c3cc([N+](=O)[O-])ccc3)c(cc12)C(C)(C)C

InChI:

InChI=1/C23H23NO5/c1-23(2,3)18-13-20-17(16-9-4-5-10-19(16)28-20)12-21(18)29-22(25)14-7-6-8-15(11-14)24(26)27/h6-8,11-13H,4-5,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.369 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -8.52944	SlogP: 5.73644	Reactive groups: 0

Topological Properties
Globularity: 0.0772437	Sterimol/B1: 2.22654	Sterimol/B2: 3.93009	Sterimol/B3: 4.52461
Sterimol/B4: 9.45249	Sterimol/L: 17.7412

Surface and Volume Properties
Accessible surface: 639.63	Positive charged surface: 368.64	Negative charged surface: 265.246	Volume: 367.25
Hydrophobic surface: 480.312	Hydrophilic surface: 159.318

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: 1

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Ions/Tautomers related molecules: no related molecules available.