MMsINC Database Search


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MMsINC code: MMs01404340

Type: Neutral
Formula: C₁₈H₁₇NO₇

SMILES:

O(C)c1ccc(cc1COC(=O)c1cc([N+](=O)[O-])c(OC)cc1)C(=O)C

InChI:

InChI=1/C18H17NO7/c1-11(20)12-4-6-16(24-2)14(8-12)10-26-18(21)13-5-7-17(25-3)15(9-13)19(22)23/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.562 kcal/mol

Physical Properties
Molecular Weight: 359.334 g/mol	logS: -4.73777	SlogP: 3.438	Reactive groups: 0

Topological Properties
Globularity: 0.00784597	Sterimol/B1: 2.3754	Sterimol/B2: 2.37763	Sterimol/B3: 2.50409
Sterimol/B4: 9.45608	Sterimol/L: 16.2887

Surface and Volume Properties
Accessible surface: 609.914	Positive charged surface: 367.916	Negative charged surface: 241.998	Volume: 321.25
Hydrophobic surface: 447.577	Hydrophilic surface: 162.337

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.