MMsINC Database Search


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MMsINC code: MMs03463976

Type: Neutral
Formula: C₁₇H₂₄O

SMILES:

Oc1cc2c(cc1)C1(C(CC2)C(CCC1)(C)C)C

InChI:

InChI=1/C17H24O/c1-16(2)9-4-10-17(3)14-7-6-13(18)11-12(14)5-8-15(16)17/h6-7,11,15,18H,4-5,8-10H2,1-3H3/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2197 kcal/mol

Physical Properties
Molecular Weight: 244.378 g/mol	logS: -6.40367	SlogP: 4.42237	Reactive groups: 0

Topological Properties
Globularity: 0.168213	Sterimol/B1: 2.71395	Sterimol/B2: 3.64666	Sterimol/B3: 3.73459
Sterimol/B4: 5.58672	Sterimol/L: 12.971

Surface and Volume Properties
Accessible surface: 446.774	Positive charged surface: 307.744	Negative charged surface: 139.03	Volume: 262.25
Hydrophobic surface: 349.662	Hydrophilic surface: 97.112

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.