MMsINC Database Search


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MMsINC code: MMs00852397

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O=C1CC(Cc2[nH]c(C(OC(CC)C)=O)c(c12)C)c1ccccc1

InChI:

InChI=1/C20H23NO3/c1-4-12(2)24-20(23)19-13(3)18-16(21-19)10-15(11-17(18)22)14-8-6-5-7-9-14/h5-9,12,15,21H,4,10-11H2,1-3H3/t12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0154 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -3.60696	SlogP: 4.19109	Reactive groups: 0

Topological Properties
Globularity: 0.0724284	Sterimol/B1: 2.12956	Sterimol/B2: 2.46394	Sterimol/B3: 5.48712
Sterimol/B4: 7.62936	Sterimol/L: 17.3105

Surface and Volume Properties
Accessible surface: 602.907	Positive charged surface: 384.526	Negative charged surface: 218.381	Volume: 326
Hydrophobic surface: 472.447	Hydrophilic surface: 130.46

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