MMsINC Database Search


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MMsINC code: MMs02387158

Type: Neutral
Formula: C₁₈H₂₆O

SMILES:

Oc1c(cc(cc1C)C)C1CC2CCC1(C)C2(C)C

InChI:

InChI=1/C18H26O/c1-11-8-12(2)16(19)14(9-11)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3/t13-,15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.595 kcal/mol

Physical Properties
Molecular Weight: 258.405 g/mol	logS: -6.25069	SlogP: 4.93884	Reactive groups: 0

Topological Properties
Globularity: 0.168828	Sterimol/B1: 2.03816	Sterimol/B2: 3.78376	Sterimol/B3: 4.1018
Sterimol/B4: 7.1633	Sterimol/L: 12.7993

Surface and Volume Properties
Accessible surface: 477.913	Positive charged surface: 327.03	Negative charged surface: 150.883	Volume: 280.875
Hydrophobic surface: 403.402	Hydrophilic surface: 74.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.