MMsINC Database Search


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MMsINC code: MMs03667953

Type: Neutral
Formula: C₂₃H₂₆O₃

SMILES:

Oc1c(cccc1C)C1C2(C)C(CC=C1C=C)(C)C(=O)C(C)=C(C)C2=O

InChI:

InChI=1/C23H26O3/c1-7-16-11-12-22(5)20(25)14(3)15(4)21(26)23(22,6)18(16)17-10-8-9-13(2)19(17)24/h7-11,18,24H,1,12H2,2-6H3/t18-,22+,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.648 kcal/mol

Physical Properties
Molecular Weight: 350.458 g/mol	logS: -4.03005	SlogP: 4.80112	Reactive groups: 1

Topological Properties
Globularity: 0.199032	Sterimol/B1: 2.33126	Sterimol/B2: 3.01229	Sterimol/B3: 5.35709
Sterimol/B4: 8.94232	Sterimol/L: 13.5184

Surface and Volume Properties
Accessible surface: 569.929	Positive charged surface: 341.689	Negative charged surface: 228.24	Volume: 350.75
Hydrophobic surface: 433.914	Hydrophilic surface: 136.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.