MMsINC Database Search


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MMsINC code: MMs02383263

Type: Neutral
Formula: C₂₁H₃₂O₂

SMILES:

OC1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12CC)CC

InChI:

InChI=1/C21H32O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h13,16-19,23H,3-12H2,1-2H3/t16-,17+,18+,19-,20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.945 kcal/mol

Physical Properties
Molecular Weight: 316.485 g/mol	logS: -4.99305	SlogP: 4.6594	Reactive groups: 1

Topological Properties
Globularity: 0.157182	Sterimol/B1: 2.18913	Sterimol/B2: 2.50378	Sterimol/B3: 6.23388
Sterimol/B4: 6.60223	Sterimol/L: 15.0674

Surface and Volume Properties
Accessible surface: 527.616	Positive charged surface: 380.75	Negative charged surface: 146.866	Volume: 331.125
Hydrophobic surface: 417.378	Hydrophilic surface: 110.238

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.