MMsINC Database Search


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MMsINC code: MMs03371115

Type: Neutral
Formula: C₂₀H₃₂O₂

SMILES:

O1c2c(cc(O)c(c2)C(CC(C)(C)C)(C)C)C(CC1(C)C)C

InChI:

InChI=1/C20H32O2/c1-13-11-20(7,8)22-17-10-15(16(21)9-14(13)17)19(5,6)12-18(2,3)4/h9-10,13,21H,11-12H2,1-8H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.13 kcal/mol

Physical Properties
Molecular Weight: 304.474 g/mol	logS: -6.3956	SlogP: 5.7706	Reactive groups: 0

Topological Properties
Globularity: 0.201031	Sterimol/B1: 2.1028	Sterimol/B2: 3.79042	Sterimol/B3: 4.93372
Sterimol/B4: 7.14454	Sterimol/L: 13.1648

Surface and Volume Properties
Accessible surface: 536.973	Positive charged surface: 380.923	Negative charged surface: 156.05	Volume: 326.5
Hydrophobic surface: 388.08	Hydrophilic surface: 148.893

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.