MMsINC Database Search


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MMsINC code: MMs02294592

Type: Neutral
Formula: C₁₇H₂₆O

SMILES:

O=C(C)c1cc(cc(CCC(C)C)c1C)C(C)C

InChI:

InChI=1/C17H26O/c1-11(2)7-8-15-9-16(12(3)4)10-17(13(15)5)14(6)18/h9-12H,7-8H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1271 kcal/mol

Physical Properties
Molecular Weight: 246.394 g/mol	logS: -6.21023	SlogP: 4.90959	Reactive groups: 0

Topological Properties
Globularity: 0.0996881	Sterimol/B1: 2.88671	Sterimol/B2: 2.93622	Sterimol/B3: 4.25958
Sterimol/B4: 7.21358	Sterimol/L: 13.3317

Surface and Volume Properties
Accessible surface: 525.16	Positive charged surface: 357.589	Negative charged surface: 167.57	Volume: 285.125
Hydrophobic surface: 413.705	Hydrophilic surface: 111.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.