MMsINC Database Search


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MMsINC code: MMs02401525

Type: Neutral
Formula: C₁₁H₁₅NO₄

SMILES:

O(C)c1cc(ccc1OC)CC(N)C(O)=O

InChI:

InChI=1/C11H15NO4/c1-15-9-4-3-7(6-10(9)16-2)5-8(12)11(13)14/h3-4,6,8H,5,12H2,1-2H3,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4465 kcal/mol

Physical Properties
Molecular Weight: 225.244 g/mol	logS: -1.20787	SlogP: 0.65817	Reactive groups: 0

Topological Properties
Globularity: 0.0632411	Sterimol/B1: 2.333	Sterimol/B2: 3.00702	Sterimol/B3: 3.23306
Sterimol/B4: 7.17361	Sterimol/L: 13.7998

Surface and Volume Properties
Accessible surface: 450.491	Positive charged surface: 336.075	Negative charged surface: 114.416	Volume: 213.75
Hydrophobic surface: 292.876	Hydrophilic surface: 157.615

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: no related molecules available.