MMsINC Database Search


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MMsINC code: MMs00798891

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄

SMILES:

Clc1ccccc1C(=O)Nc1cc(OCC)ccc1NC(=O)C(O)C

InChI:

InChI=1/C18H19ClN2O4/c1-3-25-12-8-9-15(20-17(23)11(2)22)16(10-12)21-18(24)13-6-4-5-7-14(13)19/h4-11,22H,3H2,1-2H3,(H,20,23)(H,21,24)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.979 kcal/mol

Physical Properties
Molecular Weight: 362.813 g/mol	logS: -4.79351	SlogP: 3.3103	Reactive groups: 0

Topological Properties
Globularity: 0.0216877	Sterimol/B1: 2.70279	Sterimol/B2: 3.17377	Sterimol/B3: 4.92414
Sterimol/B4: 9.60815	Sterimol/L: 16.3693

Surface and Volume Properties
Accessible surface: 616.438	Positive charged surface: 354.966	Negative charged surface: 261.472	Volume: 328.75
Hydrophobic surface: 459.879	Hydrophilic surface: 156.559

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.