MMsINC Database Search


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MMsINC code: MMs00613593

Type: Neutral
Formula: C₁₈H₂₄ClNO₂

SMILES:

Clc1cc(C)c(OC(C(=O)NCCC=2CCCCC=2)C)cc1

InChI:

InChI=1/C18H24ClNO2/c1-13-12-16(19)8-9-17(13)22-14(2)18(21)20-11-10-15-6-4-3-5-7-15/h6,8-9,12,14H,3-5,7,10-11H2,1-2H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1549 kcal/mol

Physical Properties
Molecular Weight: 321.848 g/mol	logS: -4.79715	SlogP: 4.42242	Reactive groups: 0

Topological Properties
Globularity: 0.0520865	Sterimol/B1: 2.00735	Sterimol/B2: 3.75446	Sterimol/B3: 4.03321
Sterimol/B4: 6.58653	Sterimol/L: 19.6954

Surface and Volume Properties
Accessible surface: 609.427	Positive charged surface: 383.352	Negative charged surface: 226.076	Volume: 321.125
Hydrophobic surface: 535.734	Hydrophilic surface: 73.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.