MMsINC Database Search


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MMsINC code: MMs03581219

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₄

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)N\N=C/c1cc(OC)ccc1OC)C

InChI:

InChI=1/C18H18Cl2N2O4/c1-11(26-17-6-4-13(19)9-15(17)20)18(23)22-21-10-12-8-14(24-2)5-7-16(12)25-3/h4-11H,1-3H3,(H,22,23)/b21-10-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.73 kcal/mol

Physical Properties
Molecular Weight: 397.258 g/mol	logS: -5.51152	SlogP: 3.9282	Reactive groups: 0

Topological Properties
Globularity: 0.061159	Sterimol/B1: 2.47869	Sterimol/B2: 5.03974	Sterimol/B3: 5.54988
Sterimol/B4: 5.63821	Sterimol/L: 18.0659

Surface and Volume Properties
Accessible surface: 645.966	Positive charged surface: 367.286	Negative charged surface: 278.68	Volume: 346.375
Hydrophobic surface: 537.016	Hydrophilic surface: 108.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.