MMsINC Database Search


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MMsINC code: MMs02415971

Type: Neutral
Formula: C₂₁H₃₂O

SMILES:

OC1(CCC2C3C(CCC12C)C1(C(C=C(CC1)C)=CC3)C)C

InChI:

InChI=1/C21H32O/c1-14-7-10-19(2)15(13-14)5-6-16-17(19)8-11-20(3)18(16)9-12-21(20,4)22/h5,13,16-18,22H,6-12H2,1-4H3/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)=187.463 kcal/mol

Physical Properties
Molecular Weight: 300.486 g/mol	logS: -5.40783	SlogP: 5.2564	Reactive groups: 0

Topological Properties
Globularity: 0.335894	Sterimol/B1: 3.00635	Sterimol/B2: 3.73436	Sterimol/B3: 5.01264
Sterimol/B4: 6.74731	Sterimol/L: 12.6208

Surface and Volume Properties
Accessible surface: 502.001	Positive charged surface: 364.297	Negative charged surface: 137.704	Volume: 321.125
Hydrophobic surface: 414.394	Hydrophilic surface: 87.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.