MMsINC Database Search


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MMsINC code: MMs02302739

Type: Neutral
Formula: C₁₈H₂₅NO₅

SMILES:

O(C(=O)C(C(=O)C)(CCc1ccccc1[N+](=O)[O-])CCCC)CC

InChI:

InChI=1/C18H25NO5/c1-4-6-12-18(14(3)20,17(21)24-5-2)13-11-15-9-7-8-10-16(15)19(22)23/h7-10H,4-6,11-13H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8378 kcal/mol

Physical Properties
Molecular Weight: 335.4 g/mol	logS: -4.98991	SlogP: 3.85607	Reactive groups: 0

Topological Properties
Globularity: 0.118285	Sterimol/B1: 2.41606	Sterimol/B2: 3.32468	Sterimol/B3: 4.55526
Sterimol/B4: 9.55589	Sterimol/L: 15.5549

Surface and Volume Properties
Accessible surface: 588.554	Positive charged surface: 347.069	Negative charged surface: 241.485	Volume: 325.75
Hydrophobic surface: 448.408	Hydrophilic surface: 140.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.