MMsINC Database Search


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MMsINC code: MMs00560070

Type: Neutral
Formula: C₂₃H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)C(OC(=O)c1c2CCCCc2nc2c1cccc2)C

InChI:

InChI=1/C23H20ClNO3/c1-14(22(26)15-10-12-16(24)13-11-15)28-23(27)21-17-6-2-4-8-19(17)25-20-9-5-3-7-18(20)21/h2,4,6,8,10-14H,3,5,7,9H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9321 kcal/mol

Physical Properties
Molecular Weight: 393.87 g/mol	logS: -6.60471	SlogP: 5.19514	Reactive groups: 0

Topological Properties
Globularity: 0.0562793	Sterimol/B1: 3.35156	Sterimol/B2: 3.4526	Sterimol/B3: 4.05488
Sterimol/B4: 9.02283	Sterimol/L: 17.9818

Surface and Volume Properties
Accessible surface: 646.695	Positive charged surface: 335.352	Negative charged surface: 305.926	Volume: 366.625
Hydrophobic surface: 556.508	Hydrophilic surface: 90.187

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.