MMsINC Database Search


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MMsINC code: MMs02337315

Type: Neutral
Formula: C₁₅H₁₈O₂

SMILES:

OC(=O)C1CC(C)=C(CC1c1ccccc1)C

InChI:

InChI=1/C15H18O2/c1-10-8-13(12-6-4-3-5-7-12)14(15(16)17)9-11(10)2/h3-7,13-14H,8-9H2,1-2H3,(H,16,17)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1371 kcal/mol

Physical Properties
Molecular Weight: 230.307 g/mol	logS: -2.43954	SlogP: 3.6012	Reactive groups: 0

Topological Properties
Globularity: 0.1951	Sterimol/B1: 2.2151	Sterimol/B2: 2.72067	Sterimol/B3: 4.78152
Sterimol/B4: 6.21536	Sterimol/L: 12.9468

Surface and Volume Properties
Accessible surface: 441.143	Positive charged surface: 288.543	Negative charged surface: 152.6	Volume: 237.25
Hydrophobic surface: 373.614	Hydrophilic surface: 67.529

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

MMs02337316
NCID-ZINC01710068