MMsINC Database Search


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MMsINC code: MMs01475325

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

O(C)c1cc(C(OCc2cc(ccc2C)C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C18H19NO6/c1-11-5-6-12(2)13(7-11)10-25-18(20)14-8-16(23-3)17(24-4)9-15(14)19(21)22/h5-9H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.716 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -5.37334	SlogP: 3.85224	Reactive groups: 0

Topological Properties
Globularity: 0.0880233	Sterimol/B1: 2.43028	Sterimol/B2: 2.56361	Sterimol/B3: 5.79827
Sterimol/B4: 8.26104	Sterimol/L: 16.7686

Surface and Volume Properties
Accessible surface: 606.326	Positive charged surface: 383.896	Negative charged surface: 222.431	Volume: 319.25
Hydrophobic surface: 492.073	Hydrophilic surface: 114.253

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.