MMsINC Database Search


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MMsINC code: MMs03773577

Type: Neutral
Formula: C₂₁H₂₂O₃

SMILES:

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

InChI:

InChI=1/C21H22O3/c1-5-14-9-10-16-17(22)11-13(3)20(24)21(16,4)18(14)15-8-6-7-12(2)19(15)23/h5-9,11,16,18,23H,1,10H2,2-4H3/t16-,18+,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=215.953 kcal/mol

Physical Properties
Molecular Weight: 322.404 g/mol	logS: -3.81133	SlogP: 4.02092	Reactive groups: 1

Topological Properties
Globularity: 0.20922	Sterimol/B1: 4.25783	Sterimol/B2: 4.39759	Sterimol/B3: 4.44078
Sterimol/B4: 5.3755	Sterimol/L: 13.258

Surface and Volume Properties
Accessible surface: 513.898	Positive charged surface: 321.246	Negative charged surface: 192.653	Volume: 314.5
Hydrophobic surface: 401.941	Hydrophilic surface: 111.957

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.