MMsINC Database Search


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MMsINC code: MMs02310744

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O(C(OC(=O)C)c1ccc(cc1)C(C)C)C(=O)C

InChI:

InChI=1/C14H18O4/c1-9(2)12-5-7-13(8-6-12)14(17-10(3)15)18-11(4)16/h5-9,14H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7891 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -3.57459	SlogP: 3.0303	Reactive groups: 0

Topological Properties
Globularity: 0.118275	Sterimol/B1: 2.15014	Sterimol/B2: 4.71009	Sterimol/B3: 5.01597
Sterimol/B4: 5.12788	Sterimol/L: 13.7927

Surface and Volume Properties
Accessible surface: 505.279	Positive charged surface: 317.395	Negative charged surface: 187.884	Volume: 252.25
Hydrophobic surface: 403.2	Hydrophilic surface: 102.079

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.