MMsINC Database Search


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MMsINC code: MMs01549119

Type: Neutral
Formula: C₁₈H₂₄N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)NC2CCCCC2C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C18H24N2O7/c1-11-6-4-5-7-13(11)19-17(21)10-27-18(22)12-8-15(25-2)16(26-3)9-14(12)20(23)24/h8-9,11,13H,4-7,10H2,1-3H3,(H,19,21)/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.089 kcal/mol

Physical Properties
Molecular Weight: 380.397 g/mol	logS: -4.50308	SlogP: 2.4637	Reactive groups: 0

Topological Properties
Globularity: 0.0354113	Sterimol/B1: 2.86358	Sterimol/B2: 3.23943	Sterimol/B3: 4.38244
Sterimol/B4: 8.30659	Sterimol/L: 19.2704

Surface and Volume Properties
Accessible surface: 656.52	Positive charged surface: 462.552	Negative charged surface: 193.968	Volume: 345.5
Hydrophobic surface: 480.543	Hydrophilic surface: 175.977

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.