MMsINC Database Search


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MMsINC code: MMs00118608

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6224 kcal/mol

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

Topological Properties
Globularity: 0.113423	Sterimol/B1: 2.74576	Sterimol/B2: 3.98428	Sterimol/B3: 4.23483
Sterimol/B4: 5.47529	Sterimol/L: 12.482

Surface and Volume Properties
Accessible surface: 439.161	Positive charged surface: 253.42	Negative charged surface: 185.741	Volume: 222.75
Hydrophobic surface: 309.086	Hydrophilic surface: 130.075

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

MMs00118609
ASINEX-ZINC00323271