MMsINC Database Search


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MMsINC code: MMs02380906

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O=C1CCCCC1(CCC(O)=O)c1ccccc1

InChI:

InChI=1/C15H18O3/c16-13-8-4-5-10-15(13,11-9-14(17)18)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,17,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0925 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -2.52943	SlogP: 2.9323	Reactive groups: 0

Topological Properties
Globularity: 0.30168	Sterimol/B1: 2.75853	Sterimol/B2: 3.49705	Sterimol/B3: 3.6919
Sterimol/B4: 7.8664	Sterimol/L: 12.0253

Surface and Volume Properties
Accessible surface: 453.42	Positive charged surface: 274.34	Negative charged surface: 179.079	Volume: 244.125
Hydrophobic surface: 325.985	Hydrophilic surface: 127.435

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02380907
NCID-ZINC03639177