MMsINC Database Search


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MMsINC code: MMs01008271

Type: Neutral
Formula: C₂₃H₃₀ClNO₃

SMILES:

Clc1ccc(cc1)C(C(O)(CCC)c1ccc(OC)cc1)CN1CCOCC1

InChI:

InChI=1/C23H30ClNO3/c1-3-12-23(26,19-6-10-21(27-2)11-7-19)22(17-25-13-15-28-16-14-25)18-4-8-20(24)9-5-18/h4-11,22,26H,3,12-17H2,1-2H3/t22-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.519 kcal/mol

Physical Properties
Molecular Weight: 403.95 g/mol	logS: -4.87807	SlogP: 4.7638	Reactive groups: 0

Topological Properties
Globularity: 0.163616	Sterimol/B1: 2.31025	Sterimol/B2: 4.00774	Sterimol/B3: 4.58289
Sterimol/B4: 8.11997	Sterimol/L: 17.0032

Surface and Volume Properties
Accessible surface: 610.397	Positive charged surface: 418.685	Negative charged surface: 191.711	Volume: 390.25
Hydrophobic surface: 550.583	Hydrophilic surface: 59.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.