MMsINC Database Search


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MMsINC code: MMs02880287

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1cc(C(=O)NCCNC(=O)C(C)=C)c(O)c2c1cccc2

InChI:

InChI=1/C17H17ClN2O3/c1-10(2)16(22)19-7-8-20-17(23)13-9-14(18)11-5-3-4-6-12(11)15(13)21/h3-6,9,21H,1,7-8H2,2H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9861 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -4.46698	SlogP: 2.6209	Reactive groups: 0

Topological Properties
Globularity: 0.00547415	Sterimol/B1: 2.3884	Sterimol/B2: 2.43426	Sterimol/B3: 2.95832
Sterimol/B4: 6.72499	Sterimol/L: 19.5392

Surface and Volume Properties
Accessible surface: 589.674	Positive charged surface: 309.652	Negative charged surface: 268.951	Volume: 307.625
Hydrophobic surface: 434.244	Hydrophilic surface: 155.43

Pharmacophoric Properties
Hydrogen bond donors: 3	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.