MMsINC Database Search


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MMsINC code: MMs03612912

Type: Neutral
Formula: C₂₁H₂₄ClNO₃

SMILES:

Clc1cc(C(N2CCC(CC2)C(O)=O)c2ccc(cc2)C)c(OC)cc1

InChI:

InChI=1/C21H24ClNO3/c1-14-3-5-15(6-4-14)20(18-13-17(22)7-8-19(18)26-2)23-11-9-16(10-12-23)21(24)25/h3-8,13,16,20H,9-12H2,1-2H3,(H,24,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3421 kcal/mol

Physical Properties
Molecular Weight: 373.88 g/mol	logS: -4.58752	SlogP: 4.63852	Reactive groups: 0

Topological Properties
Globularity: 0.19521	Sterimol/B1: 2.22251	Sterimol/B2: 4.99141	Sterimol/B3: 4.99388
Sterimol/B4: 10.2477	Sterimol/L: 14.4925

Surface and Volume Properties
Accessible surface: 622.733	Positive charged surface: 391.78	Negative charged surface: 230.953	Volume: 359
Hydrophobic surface: 531.162	Hydrophilic surface: 91.571

Pharmacophoric Properties
Hydrogen bond donors: 2	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.