MMsINC Database Search


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MMsINC code: MMs01383069

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(Oc1ccc(cc1C)C(C)(C)C)=O

InChI:

InChI=1/C18H18ClNO4/c1-11-9-13(18(2,3)4)6-8-16(11)24-17(21)12-5-7-14(19)15(10-12)20(22)23/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.623 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -7.20351	SlogP: 5.07332	Reactive groups: 0

Topological Properties
Globularity: 0.084087	Sterimol/B1: 2.26422	Sterimol/B2: 2.30252	Sterimol/B3: 5.22167
Sterimol/B4: 5.97979	Sterimol/L: 17.5564

Surface and Volume Properties
Accessible surface: 577.465	Positive charged surface: 280.534	Negative charged surface: 296.93	Volume: 316.125
Hydrophobic surface: 427.234	Hydrophilic surface: 150.231

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.