MMsINC Database Search


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MMsINC code: MMs00310535

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1cc(ccc1OCC)C1C2=C(NC(=O)C1)CCCC2=O

InChI:

InChI=1/C17H18ClNO3/c1-2-22-15-7-6-10(8-12(15)18)11-9-16(21)19-13-4-3-5-14(20)17(11)13/h6-8,11H,2-5,9H2,1H3,(H,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8943 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -3.63644	SlogP: 3.3493	Reactive groups: 1

Topological Properties
Globularity: 0.151749	Sterimol/B1: 3.94173	Sterimol/B2: 4.19402	Sterimol/B3: 4.7797
Sterimol/B4: 6.10682	Sterimol/L: 14.7681

Surface and Volume Properties
Accessible surface: 537.363	Positive charged surface: 322.617	Negative charged surface: 214.745	Volume: 289.875
Hydrophobic surface: 420.902	Hydrophilic surface: 116.461

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