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MMsINC code: MMs01151301

Type: Neutral
Formula: C₂₁H₂₄ClNO₃

SMILES:

ClCC(C(=O)NC(Cc1ccccc1)C(OCc1ccccc1)=O)(C)C

InChI:

InChI=1/C21H24ClNO3/c1-21(2,15-22)20(25)23-18(13-16-9-5-3-6-10-16)19(24)26-14-17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3,(H,23,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2638 kcal/mol

Physical Properties
Molecular Weight: 373.88 g/mol	logS: -4.81929	SlogP: 3.98867	Reactive groups: 1

Topological Properties
Globularity: 0.077658	Sterimol/B1: 2.4599	Sterimol/B2: 2.78926	Sterimol/B3: 4.806
Sterimol/B4: 9.77182	Sterimol/L: 16.8221

Surface and Volume Properties
Accessible surface: 650.354	Positive charged surface: 358.658	Negative charged surface: 291.696	Volume: 364
Hydrophobic surface: 514.909	Hydrophilic surface: 135.445

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.