MMsINC Database Search


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MMsINC code: MMs02676249

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O=C1C(CC(C)C)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C14H14O3/c1-8(2)7-11-12(15)9-5-3-4-6-10(9)13(16)14(11)17/h3-6,8,11H,7H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4148 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -4.10424	SlogP: 2.297	Reactive groups: 0

Topological Properties
Globularity: 0.147202	Sterimol/B1: 3.76958	Sterimol/B2: 3.99458	Sterimol/B3: 4.07274
Sterimol/B4: 4.98639	Sterimol/L: 12.6024

Surface and Volume Properties
Accessible surface: 433.419	Positive charged surface: 228.5	Negative charged surface: 204.918	Volume: 223.875
Hydrophobic surface: 285.264	Hydrophilic surface: 148.155

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.