MMsINC Database Search


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MMsINC code: MMs03089844

Type: Neutral
Formula: C₂₁H₂₈O₂

SMILES:

O=C1CCC2(C(=C1)CCC1C3CCC(C(=O)C)C3(CC=C12)C)C

InChI:

InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16-,17-,18-,20+,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0695 kcal/mol

Physical Properties
Molecular Weight: 312.453 g/mol	logS: -4.98631	SlogP: 4.6436	Reactive groups: 1

Topological Properties
Globularity: 0.250177	Sterimol/B1: 2.1924	Sterimol/B2: 4.30292	Sterimol/B3: 4.45535
Sterimol/B4: 7.18434	Sterimol/L: 12.2935

Surface and Volume Properties
Accessible surface: 516.381	Positive charged surface: 332.893	Negative charged surface: 183.488	Volume: 323.25
Hydrophobic surface: 407.325	Hydrophilic surface: 109.056

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.