MMsINC Database Search


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MMsINC code: MMs02358223

Type: Neutral
Formula: C₁₄H₁₈N₂O₇

SMILES:

O(CC(OCC)=O)c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(CC)C

InChI:

InChI=1/C14H18N2O7/c1-4-9(3)11-6-10(15(18)19)7-12(16(20)21)14(11)23-8-13(17)22-5-2/h6-7,9H,4-5,8H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1453 kcal/mol

Physical Properties
Molecular Weight: 326.305 g/mol	logS: -5.45723	SlogP: 2.9584	Reactive groups: 1

Topological Properties
Globularity: 0.124773	Sterimol/B1: 2.0959	Sterimol/B2: 2.89872	Sterimol/B3: 5.88543
Sterimol/B4: 8.2921	Sterimol/L: 16.0573

Surface and Volume Properties
Accessible surface: 554.094	Positive charged surface: 294.581	Negative charged surface: 259.513	Volume: 286
Hydrophobic surface: 303.288	Hydrophilic surface: 250.806

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

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.