MMsINC Database Search


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MMsINC code: MMs03089657

Type: Neutral
Formula: C₁₉H₃₂O

SMILES:

OC1CC2CCC3C(CCC4(C3CCC4)C)C2(CC1)C

InChI:

InChI=1/C19H32O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3/t13-,14+,15+,16+,17-,18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6465 kcal/mol

Physical Properties
Molecular Weight: 276.464 g/mol	logS: -7.25088	SlogP: 4.7801	Reactive groups: 0

Topological Properties
Globularity: 0.283571	Sterimol/B1: 2.46236	Sterimol/B2: 3.28588	Sterimol/B3: 5.20565
Sterimol/B4: 6.2813	Sterimol/L: 13.0507

Surface and Volume Properties
Accessible surface: 476.674	Positive charged surface: 371.469	Negative charged surface: 105.205	Volume: 299.25
Hydrophobic surface: 401.262	Hydrophilic surface: 75.412

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