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MMsINC code: MMs00939711

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N2CCC(CC2)C)cc1

InChI:

InChI=1/C17H19ClN2O3/c1-10-4-6-20(7-5-10)15(21)9-13-12-8-11(18)2-3-14(12)19-16(13)17(22)23/h2-3,8,10,19H,4-7,9H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7004 kcal/mol

Physical Properties
Molecular Weight: 334.803 g/mol	logS: -3.90237	SlogP: 3.32047	Reactive groups: 0

Topological Properties
Globularity: 0.080869	Sterimol/B1: 3.44101	Sterimol/B2: 4.00179	Sterimol/B3: 5.55376
Sterimol/B4: 7.30496	Sterimol/L: 15.0612

Surface and Volume Properties
Accessible surface: 563.564	Positive charged surface: 337.075	Negative charged surface: 223.026	Volume: 304.625
Hydrophobic surface: 410.592	Hydrophilic surface: 152.972

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

MMs00939712
CHEMDIV-ZINC04652862