MMsINC Database Search


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MMsINC code: MMs02877304

Type: Neutral
Formula: C₂₁H₂₈O₂

SMILES:

O(C(=O)C12CC(C)=C(CC1CCCc1c2cccc1)C)CCC

InChI:

InChI=1/C21H28O2/c1-4-12-23-20(22)21-14-16(3)15(2)13-18(21)10-7-9-17-8-5-6-11-19(17)21/h5-6,8,11,18H,4,7,9-10,12-14H2,1-3H3/t18-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.106 kcal/mol

Physical Properties
Molecular Weight: 312.453 g/mol	logS: -5.10302	SlogP: 4.96027	Reactive groups: 0

Topological Properties
Globularity: 0.229344	Sterimol/B1: 2.44331	Sterimol/B2: 2.57138	Sterimol/B3: 5.7396
Sterimol/B4: 8.17464	Sterimol/L: 14.4551

Surface and Volume Properties
Accessible surface: 536.889	Positive charged surface: 374.432	Negative charged surface: 162.458	Volume: 324.5
Hydrophobic surface: 496.867	Hydrophilic surface: 40.022

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.