MMsINC Database Search


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MMsINC code: MMs03225906

Type: Neutral
Formula: C₂₁H₃₂O₂

SMILES:

O=C1C2C(C3CCC(C(=O)C)C3(C1)C)CCC1CCCCC12C

InChI:

InChI=1/C21H32O2/c1-13(22)16-9-10-17-15-8-7-14-6-4-5-11-20(14,2)19(15)18(23)12-21(16,17)3/h14-17,19H,4-12H2,1-3H3/t14-,15-,16+,17-,19+,20+,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.83 kcal/mol

Physical Properties
Molecular Weight: 316.485 g/mol	logS: -6.09814	SlogP: 4.8034	Reactive groups: 0

Topological Properties
Globularity: 0.251573	Sterimol/B1: 1.969	Sterimol/B2: 3.0025	Sterimol/B3: 5.16903
Sterimol/B4: 7.53816	Sterimol/L: 12.337

Surface and Volume Properties
Accessible surface: 494.471	Positive charged surface: 365.777	Negative charged surface: 128.695	Volume: 326.25
Hydrophobic surface: 439.771	Hydrophilic surface: 54.7

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.