MMsINC Database Search


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MMsINC code: MMs02361033

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C(=O)C)c1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C11H13NO4/c1-7(13)16-9-4-2-8(3-5-9)6-10(12)11(14)15/h2-5,10H,6,12H2,1H3,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3065 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.46063	SlogP: 0.56627	Reactive groups: 0

Topological Properties
Globularity: 0.0423457	Sterimol/B1: 2.87533	Sterimol/B2: 3.16534	Sterimol/B3: 3.64634
Sterimol/B4: 3.68797	Sterimol/L: 14.9047

Surface and Volume Properties
Accessible surface: 442.528	Positive charged surface: 267.641	Negative charged surface: 174.888	Volume: 208.125
Hydrophobic surface: 258.931	Hydrophilic surface: 183.597

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.