MMsINC Database Search


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MMsINC code: MMs02172201

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C=C3)C)C

InChI:

InChI=1/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4-5,12,15-17,22H,6-11H2,1-3H3/t15-,16-,17+,18-,19+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.096 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -4.26666	SlogP: 4.0453	Reactive groups: 1

Topological Properties
Globularity: 0.174584	Sterimol/B1: 2.75885	Sterimol/B2: 3.3996	Sterimol/B3: 5.15492
Sterimol/B4: 5.42221	Sterimol/L: 14.234

Surface and Volume Properties
Accessible surface: 486.435	Positive charged surface: 326.055	Negative charged surface: 160.38	Volume: 309.375
Hydrophobic surface: 359.099	Hydrophilic surface: 127.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.