MMsINC Database Search


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MMsINC code: MMs03486866

Type: Neutral
Formula: C₁₈H₁₆ClN₂O₄+

SMILES:

Clc1ccc2[n+](cc([nH]2)COC(=O)\C=C\c2cc(OC)c(O)cc2)c1

InChI:

InChI=1/C18H15ClN2O4/c1-24-16-8-12(2-5-15(16)22)3-7-18(23)25-11-14-10-21-9-13(19)4-6-17(21)20-14/h2-10H,11H2,1H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.022 kcal/mol

Physical Properties
Molecular Weight: 359.789 g/mol	logS: -4.81399	SlogP: 3.144	Reactive groups: 0

Topological Properties
Globularity: 0.00331648	Sterimol/B1: 2.36305	Sterimol/B2: 2.44403	Sterimol/B3: 2.77342
Sterimol/B4: 6.75449	Sterimol/L: 20.3325

Surface and Volume Properties
Accessible surface: 638.008	Positive charged surface: 402.456	Negative charged surface: 235.552	Volume: 322.5
Hydrophobic surface: 463.608	Hydrophilic surface: 174.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.