MMsINC Database Search


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MMsINC code: MMs02231796

Type: Neutral
Formula: C₁₅H₂₁NO₇

SMILES:

O(CC)c1c([N+](=O)[O-])c(cc(OCC)c1OCC)C(OCC)=O

InChI:

InChI=1/C15H21NO7/c1-5-20-11-9-10(15(17)23-8-4)12(16(18)19)14(22-7-3)13(11)21-6-2/h9H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2212 kcal/mol

Physical Properties
Molecular Weight: 327.333 g/mol	logS: -4.01682	SlogP: 2.9676	Reactive groups: 0

Topological Properties
Globularity: 0.0619992	Sterimol/B1: 2.03811	Sterimol/B2: 2.44208	Sterimol/B3: 4.08265
Sterimol/B4: 10.3273	Sterimol/L: 15.0936

Surface and Volume Properties
Accessible surface: 602.004	Positive charged surface: 409.853	Negative charged surface: 192.151	Volume: 305.25
Hydrophobic surface: 407.787	Hydrophilic surface: 194.217

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.