MMsINC Database Search


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MMsINC code: MMs03521606

Type: Neutral
Formula: C₁₈H₂₃ClO₃

SMILES:

Clc1c(C)c(C=O)c(O)c(C\C=C(/CCC=C(C)C)\C)c1O

InChI:

InChI=1/C18H23ClO3/c1-11(2)6-5-7-12(3)8-9-14-17(21)15(10-20)13(4)16(19)18(14)22/h6,8,10,21-22H,5,7,9H2,1-4H3/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2812 kcal/mol

Physical Properties
Molecular Weight: 322.832 g/mol	logS: -5.23467	SlogP: 5.10729	Reactive groups: 1

Topological Properties
Globularity: 0.0776579	Sterimol/B1: 3.46787	Sterimol/B2: 3.75699	Sterimol/B3: 4.12974
Sterimol/B4: 6.56221	Sterimol/L: 16.1122

Surface and Volume Properties
Accessible surface: 577.98	Positive charged surface: 359.03	Negative charged surface: 218.95	Volume: 321.125
Hydrophobic surface: 451.569	Hydrophilic surface: 126.411

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.