MMsINC Database Search


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MMsINC code: MMs00652998

Type: Neutral
Formula: C₁₉H₁₇NO₇

SMILES:

O1c2c(C(=O)CC1(C)C)c(O)cc(OCC(=O)c1cc([N+](=O)[O-])ccc1)c2

InChI:

InChI=1/C19H17NO7/c1-19(2)9-15(22)18-14(21)7-13(8-17(18)27-19)26-10-16(23)11-4-3-5-12(6-11)20(24)25/h3-8,21H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.055 kcal/mol

Physical Properties
Molecular Weight: 371.345 g/mol	logS: -5.00326	SlogP: 3.3059	Reactive groups: 0

Topological Properties
Globularity: 0.0204035	Sterimol/B1: 1.98004	Sterimol/B2: 3.94278	Sterimol/B3: 4.7782
Sterimol/B4: 5.27046	Sterimol/L: 19.7876

Surface and Volume Properties
Accessible surface: 603.028	Positive charged surface: 312.826	Negative charged surface: 290.201	Volume: 323.125
Hydrophobic surface: 363.085	Hydrophilic surface: 239.943

Pharmacophoric Properties
Hydrogen bond donors: 1	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.