MMsINC Database Search


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MMsINC code: MMs00118606

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

OC(=O)C1CC=CCC1C(=O)c1ccccc1

InChI:

InChI=1/C14H14O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-7,11-12H,8-9H2,(H,16,17)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7003 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -1.61709	SlogP: 2.5363	Reactive groups: 0

Topological Properties
Globularity: 0.206019	Sterimol/B1: 3.43352	Sterimol/B2: 3.72867	Sterimol/B3: 3.85149
Sterimol/B4: 5.42226	Sterimol/L: 12.0996

Surface and Volume Properties
Accessible surface: 422.612	Positive charged surface: 265.783	Negative charged surface: 156.83	Volume: 222.875
Hydrophobic surface: 312.194	Hydrophilic surface: 110.418

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

MMs00118607
ASINEX-ZINC00323268