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MMsINC code: MMs02465351

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

O=C(C(C(=O)C)CCCC)c1ccccc1

InChI:

InChI=1/C14H18O2/c1-3-4-10-13(11(2)15)14(16)12-8-6-5-7-9-12/h5-9,13H,3-4,10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3638 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -3.65785	SlogP: 3.2647	Reactive groups: 0

Topological Properties
Globularity: 0.0818428	Sterimol/B1: 2.48382	Sterimol/B2: 3.58901	Sterimol/B3: 4.70345
Sterimol/B4: 4.84585	Sterimol/L: 14.8255

Surface and Volume Properties
Accessible surface: 461.139	Positive charged surface: 276.869	Negative charged surface: 184.27	Volume: 234.875
Hydrophobic surface: 381.39	Hydrophilic surface: 79.749

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

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

MMs02465354 NCID-ZINC05479736	MMs02465352 NCID-ZINC05479736	MMs02465353 NCID-ZINC05479736
MMs02465355 NCID-ZINC05479736