MMsINC Database Search


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MMsINC code: MMs02386758

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

OC1CCC2C=3C(CCC12C)c1c(cc(O)cc1)CC=3

InChI:

InChI=1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.747 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -3.50895	SlogP: 3.52927	Reactive groups: 0

Topological Properties
Globularity: 0.091837	Sterimol/B1: 2.16723	Sterimol/B2: 3.96628	Sterimol/B3: 4.61511
Sterimol/B4: 4.91738	Sterimol/L: 14.4178

Surface and Volume Properties
Accessible surface: 474.771	Positive charged surface: 343.662	Negative charged surface: 131.109	Volume: 270.125
Hydrophobic surface: 358.391	Hydrophilic surface: 116.38

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.