MMsINC Database Search


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MMsINC code: MMs00493598

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1cc(C)c(NC(=O)\C=C\c2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C18H18ClNO3/c1-12-10-14(19)6-7-15(12)20-18(21)9-5-13-4-8-16(22-2)17(11-13)23-3/h4-11H,1-3H3,(H,20,21)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8674 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -4.85621	SlogP: 4.31752	Reactive groups: 0

Topological Properties
Globularity: 0.0136159	Sterimol/B1: 2.20143	Sterimol/B2: 2.26206	Sterimol/B3: 3.45036
Sterimol/B4: 7.29973	Sterimol/L: 19.0438

Surface and Volume Properties
Accessible surface: 601.62	Positive charged surface: 365.605	Negative charged surface: 236.015	Volume: 313.375
Hydrophobic surface: 547.864	Hydrophilic surface: 53.756

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.