MMsINC Database Search


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MMsINC code: MMs03072761

Type: Neutral
Formula: C₂₁H₂₄ClNO₃

SMILES:

Clc1ccc(cc1)C(N1CCC(CC1)C(O)=O)c1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7323 kcal/mol

Physical Properties
Molecular Weight: 373.88 g/mol	logS: -4.44081	SlogP: 4.7202	Reactive groups: 0

Topological Properties
Globularity: 0.142211	Sterimol/B1: 3.76069	Sterimol/B2: 4.88984	Sterimol/B3: 4.94615
Sterimol/B4: 9.66459	Sterimol/L: 15.4166

Surface and Volume Properties
Accessible surface: 635.354	Positive charged surface: 388.232	Negative charged surface: 247.122	Volume: 359.875
Hydrophobic surface: 514.439	Hydrophilic surface: 120.915

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.