MMsINC Database Search


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MMsINC code: MMs02452721

Type: Neutral
Formula: C₁₈H₂₆O₂

SMILES:

OC1CC=2C(C3C(C4CCC(=O)C4(CC3)C)CC=2)CC1

InChI:

InChI=1/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,12-16,19H,3-10H2,1H3/t12-,13+,14+,15-,16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5237 kcal/mol

Physical Properties
Molecular Weight: 274.404 g/mol	logS: -2.9957	SlogP: 3.4891	Reactive groups: 0

Topological Properties
Globularity: 0.138176	Sterimol/B1: 2.12008	Sterimol/B2: 3.91972	Sterimol/B3: 4.52451
Sterimol/B4: 5.12333	Sterimol/L: 13.4316

Surface and Volume Properties
Accessible surface: 472.344	Positive charged surface: 349.263	Negative charged surface: 123.08	Volume: 280.5
Hydrophobic surface: 365.8	Hydrophilic surface: 106.544

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.