MMsINC Database Search


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MMsINC code: MMs01714830

Type: Neutral
Formula: C₂₁H₂₄ClNO₃

SMILES:

Clc1ccc(cc1)C(C(C)C)C(=O)N(CC1Oc2c(OC1)cccc2)C

InChI:

InChI=1/C21H24ClNO3/c1-14(2)20(15-8-10-16(22)11-9-15)21(24)23(3)12-17-13-25-18-6-4-5-7-19(18)26-17/h4-11,14,17,20H,12-13H2,1-3H3/t17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9796 kcal/mol

Physical Properties
Molecular Weight: 373.88 g/mol	logS: -5.49693	SlogP: 4.378	Reactive groups: 0

Topological Properties
Globularity: 0.128241	Sterimol/B1: 2.18355	Sterimol/B2: 4.12743	Sterimol/B3: 4.24216
Sterimol/B4: 9.80792	Sterimol/L: 15.8185

Surface and Volume Properties
Accessible surface: 632.319	Positive charged surface: 382.285	Negative charged surface: 250.035	Volume: 362
Hydrophobic surface: 569.288	Hydrophilic surface: 63.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.