MMsINC Database Search


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MMsINC code: MMs00273118

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃

SMILES:

Clc1cc(C(NC(=O)CCCC)c2occc2)c(O)c2ncccc12

InChI:

InChI=1/C19H19ClN2O3/c1-2-3-8-16(23)22-17(15-7-5-10-25-15)13-11-14(20)12-6-4-9-21-18(12)19(13)24/h4-7,9-11,17,24H,2-3,8H2,1H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9469 kcal/mol

Physical Properties
Molecular Weight: 358.825 g/mol	logS: -5.25093	SlogP: 4.6781	Reactive groups: 0

Topological Properties
Globularity: 0.0932199	Sterimol/B1: 3.35069	Sterimol/B2: 3.55563	Sterimol/B3: 5.39914
Sterimol/B4: 7.90387	Sterimol/L: 17.8691

Surface and Volume Properties
Accessible surface: 624.221	Positive charged surface: 362.164	Negative charged surface: 256.801	Volume: 332.5
Hydrophobic surface: 511.125	Hydrophilic surface: 113.096

Pharmacophoric Properties
Hydrogen bond donors: 2	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.