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MMsINC code: MMs01314362

Type: Neutral
Formula: C₁₄H₁₉NO₅

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C14H19NO5/c1-8(2)12(14(17)18)15-13(16)9-5-10(19-3)7-11(6-9)20-4/h5-8,12H,1-4H3,(H,15,16)(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3147 kcal/mol

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

Topological Properties
Globularity: 0.0497377	Sterimol/B1: 2.4035	Sterimol/B2: 2.68797	Sterimol/B3: 3.98565
Sterimol/B4: 6.61139	Sterimol/L: 14.4089

Surface and Volume Properties
Accessible surface: 517.461	Positive charged surface: 373.893	Negative charged surface: 143.568	Volume: 265.25
Hydrophobic surface: 354.496	Hydrophilic surface: 162.965

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

MMs01314363
ENAMINE-ZINC03222711