MMsINC Database Search


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MMsINC code: MMs00826993

Type: Neutral
Formula: C₁₈H₁₉NO₇

SMILES:

O(C)c1cc(CC(=O)c2cc(OC)c(OC)cc2)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C18H19NO7/c1-23-15-6-5-11(8-16(15)24-2)14(20)7-12-9-17(25-3)18(26-4)10-13(12)19(21)22/h5-6,8-10H,7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.71 kcal/mol

Physical Properties
Molecular Weight: 361.35 g/mol	logS: -4.51091	SlogP: 3.05457	Reactive groups: 0

Topological Properties
Globularity: 0.136038	Sterimol/B1: 3.17425	Sterimol/B2: 4.26663	Sterimol/B3: 5.18208
Sterimol/B4: 6.42628	Sterimol/L: 18.0875

Surface and Volume Properties
Accessible surface: 615.36	Positive charged surface: 444.285	Negative charged surface: 171.075	Volume: 324.625
Hydrophobic surface: 491.969	Hydrophilic surface: 123.391

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.