MMsINC Database Search


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MMsINC code: MMs03132595

Type: Neutral
Formula: C₁₄H₁₉NO₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C14H19NO5/c1-8(2)12(14(17)18)15-13(16)9-5-6-10(19-3)11(7-9)20-4/h5-8,12H,1-4H3,(H,15,16)(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6873 kcal/mol

Physical Properties
Molecular Weight: 281.308 g/mol	logS: -2.35836	SlogP: 1.5428	Reactive groups: 0

Topological Properties
Globularity: 0.0890092	Sterimol/B1: 2.83811	Sterimol/B2: 3.47267	Sterimol/B3: 4.53388
Sterimol/B4: 6.09851	Sterimol/L: 14.3509

Surface and Volume Properties
Accessible surface: 513.543	Positive charged surface: 368.078	Negative charged surface: 145.464	Volume: 264.625
Hydrophobic surface: 352.002	Hydrophilic surface: 161.541

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03132596
PUBCHEM-ZINC04550564