MMsINC Database Search


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MMsINC code: MMs01482506

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O(CC)c1ccc(cc1COC(=O)c1cc([N+](=O)[O-])ccc1)C(=O)C

InChI:

InChI=1/C18H17NO6/c1-3-24-17-8-7-13(12(2)20)9-15(17)11-25-18(21)14-5-4-6-16(10-14)19(22)23/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4687 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -5.0146	SlogP: 3.8195	Reactive groups: 0

Topological Properties
Globularity: 0.00906191	Sterimol/B1: 1.969	Sterimol/B2: 2.37748	Sterimol/B3: 2.51808
Sterimol/B4: 10.8323	Sterimol/L: 16.8668

Surface and Volume Properties
Accessible surface: 607.745	Positive charged surface: 314.666	Negative charged surface: 293.08	Volume: 311.5
Hydrophobic surface: 418.942	Hydrophilic surface: 188.803

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.