MMsINC Database Search


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MMsINC code: MMs02136916

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O(C(=O)CC)c1c2c(cccc2)c(O)cc1C

InChI:

InChI=1/C14H14O3/c1-3-13(16)17-14-9(2)8-12(15)10-6-4-5-7-11(10)14/h4-8,15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2224 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -3.61657	SlogP: 3.16922	Reactive groups: 0

Topological Properties
Globularity: 0.064203	Sterimol/B1: 2.10634	Sterimol/B2: 3.78852	Sterimol/B3: 4.48581
Sterimol/B4: 5.98051	Sterimol/L: 12.608

Surface and Volume Properties
Accessible surface: 455.596	Positive charged surface: 265.928	Negative charged surface: 179.602	Volume: 225.75
Hydrophobic surface: 364.031	Hydrophilic surface: 91.565

Pharmacophoric Properties
Hydrogen bond donors: 1	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.