MMsINC Database Search


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MMsINC code: MMs02272656

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O=C1C(=Cc2c(c3CCCCc3cc2)C1=O)C(C)C

InChI:

InChI=1/C17H18O2/c1-10(2)14-9-12-8-7-11-5-3-4-6-13(11)15(12)17(19)16(14)18/h7-10H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4317 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -5.57299	SlogP: 3.37014	Reactive groups: 1

Topological Properties
Globularity: 0.0588349	Sterimol/B1: 2.38509	Sterimol/B2: 3.8071	Sterimol/B3: 4.86181
Sterimol/B4: 5.13008	Sterimol/L: 14.2667

Surface and Volume Properties
Accessible surface: 467.114	Positive charged surface: 310.183	Negative charged surface: 156.931	Volume: 257.625
Hydrophobic surface: 374.402	Hydrophilic surface: 92.712

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.