MMsINC Database Search


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MMsINC code: MMs00597486

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

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

InChI:

InChI=1/C18H19NO4/c1-11(2)16-7-6-15(10-12(16)3)23-18(20)14-5-8-17(19(21)22)13(4)9-14/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.548 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -6.42792	SlogP: 4.55424	Reactive groups: 0

Topological Properties
Globularity: 0.061652	Sterimol/B1: 2.46143	Sterimol/B2: 3.22977	Sterimol/B3: 4.43289
Sterimol/B4: 5.65431	Sterimol/L: 17.8156

Surface and Volume Properties
Accessible surface: 568.561	Positive charged surface: 306.792	Negative charged surface: 261.77	Volume: 304.75
Hydrophobic surface: 425.762	Hydrophilic surface: 142.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.