MMsINC Database Search


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MMsINC code: MMs00654094

Type: Neutral
Formula: C₁₈H₁₇FN₂O₄

SMILES:

Fc1cc2CCC(N(c2cc1)C(=O)c1cc([N+](=O)[O-])c(OC)cc1)C

InChI:

InChI=1/C18H17FN2O4/c1-11-3-4-12-9-14(19)6-7-15(12)20(11)18(22)13-5-8-17(25-2)16(10-13)21(23)24/h5-11H,3-4H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.339 kcal/mol

Physical Properties
Molecular Weight: 344.342 g/mol	logS: -5.09732	SlogP: 3.72397	Reactive groups: 0

Topological Properties
Globularity: 0.127413	Sterimol/B1: 1.969	Sterimol/B2: 3.10608	Sterimol/B3: 5.27559
Sterimol/B4: 8.74834	Sterimol/L: 14.1132

Surface and Volume Properties
Accessible surface: 538.938	Positive charged surface: 315.884	Negative charged surface: 223.054	Volume: 300
Hydrophobic surface: 420.756	Hydrophilic surface: 118.182

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.