MMsINC Database Search


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MMsINC code: MMs01549112

Type: Neutral
Formula: C₂₀H₁₉NO₇

SMILES:

O(C)c1cc(C(OCC(=O)c2cc3CCCc3cc2)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C20H19NO7/c1-26-18-9-15(16(21(24)25)10-19(18)27-2)20(23)28-11-17(22)14-7-6-12-4-3-5-13(12)8-14/h6-10H,3-5,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.393 kcal/mol

Physical Properties
Molecular Weight: 385.372 g/mol	logS: -6.11787	SlogP: 3.14034	Reactive groups: 0

Topological Properties
Globularity: 0.00905815	Sterimol/B1: 2.52603	Sterimol/B2: 2.70557	Sterimol/B3: 2.87116
Sterimol/B4: 8.93465	Sterimol/L: 20.6778

Surface and Volume Properties
Accessible surface: 650.714	Positive charged surface: 421.845	Negative charged surface: 228.869	Volume: 345.625
Hydrophobic surface: 498.782	Hydrophilic surface: 151.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.