MMsINC Database Search


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MMsINC code: MMs00995493

Type: Neutral
Formula: C₂₃H₂₄ClNO₄

SMILES:

Clc1c2OCN(Cc2c2OC(=O)C=C(c2c1)CCC)CCc1ccccc1OC

InChI:

InChI=1/C23H24ClNO4/c1-3-6-16-11-21(26)29-22-17(16)12-19(24)23-18(22)13-25(14-28-23)10-9-15-7-4-5-8-20(15)27-2/h4-5,7-8,11-12H,3,6,9-10,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5805 kcal/mol

Physical Properties
Molecular Weight: 413.901 g/mol	logS: -6.52205	SlogP: 5.11207	Reactive groups: 0

Topological Properties
Globularity: 0.0383141	Sterimol/B1: 3.27646	Sterimol/B2: 4.14424	Sterimol/B3: 4.84902
Sterimol/B4: 5.97389	Sterimol/L: 20.1739

Surface and Volume Properties
Accessible surface: 687.388	Positive charged surface: 435.592	Negative charged surface: 251.797	Volume: 387.75
Hydrophobic surface: 578.232	Hydrophilic surface: 109.156

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.