MMsINC Database Search


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MMsINC code: MMs03219481

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

OC1(CCC2=C3C(CCC12C)C1(C(=CC(=O)CC1)C=C3)C)C(=O)C

InChI:

InChI=1/C21H26O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-5,12,17,24H,6-11H2,1-3H3/t17-,19-,20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.07 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -3.69735	SlogP: 3.6786	Reactive groups: 1

Topological Properties
Globularity: 0.108807	Sterimol/B1: 2.25503	Sterimol/B2: 3.3799	Sterimol/B3: 3.90393
Sterimol/B4: 6.32516	Sterimol/L: 15.4776

Surface and Volume Properties
Accessible surface: 516.569	Positive charged surface: 319.31	Negative charged surface: 197.259	Volume: 322.875
Hydrophobic surface: 389.612	Hydrophilic surface: 126.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.