MMsINC Database Search


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MMsINC code: MMs02546052

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

o1c(ccc1C=O)COc1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5559 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -4.0616	SlogP: 3.55434	Reactive groups: 1

Topological Properties
Globularity: 0.0593509	Sterimol/B1: 2.19439	Sterimol/B2: 3.93641	Sterimol/B3: 4.04405
Sterimol/B4: 7.29706	Sterimol/L: 14.696

Surface and Volume Properties
Accessible surface: 482.931	Positive charged surface: 288.571	Negative charged surface: 194.36	Volume: 229.875
Hydrophobic surface: 392.994	Hydrophilic surface: 89.937

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

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.