MMsINC Database Search


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MMsINC code: MMs01640564

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₄

SMILES:

Clc1cc(C(OCC(=O)c2cc(n(CCOC)c2C)C)=O)c(N)cc1

InChI:

InChI=1/C18H21ClN2O4/c1-11-8-14(12(2)21(11)6-7-24-3)17(22)10-25-18(23)15-9-13(19)4-5-16(15)20/h4-5,8-9H,6-7,10,20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8957 kcal/mol

Physical Properties
Molecular Weight: 364.829 g/mol	logS: -3.42768	SlogP: 3.29304	Reactive groups: 0

Topological Properties
Globularity: 0.0297734	Sterimol/B1: 2.34811	Sterimol/B2: 2.86194	Sterimol/B3: 4.13204
Sterimol/B4: 8.57425	Sterimol/L: 19.88

Surface and Volume Properties
Accessible surface: 639.049	Positive charged surface: 399.279	Negative charged surface: 239.771	Volume: 342.125
Hydrophobic surface: 516.349	Hydrophilic surface: 122.7

Pharmacophoric Properties
Hydrogen bond donors: 1	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.