MMsINC Database Search


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MMsINC code: MMs03341311

Type: Neutral
Formula: C₁₂H₁₅NO₅

SMILES:

O(CC(=O)NC(C(OC)=O)CO)c1ccccc1

InChI:

InChI=1/C12H15NO5/c1-17-12(16)10(7-14)13-11(15)8-18-9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H,13,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4156 kcal/mol

Physical Properties
Molecular Weight: 253.254 g/mol	logS: -1.81346	SlogP: -0.2845	Reactive groups: 0

Topological Properties
Globularity: 0.0488015	Sterimol/B1: 2.25811	Sterimol/B2: 2.49335	Sterimol/B3: 4.61463
Sterimol/B4: 5.07327	Sterimol/L: 16.9436

Surface and Volume Properties
Accessible surface: 500.711	Positive charged surface: 344.85	Negative charged surface: 155.862	Volume: 236.125
Hydrophobic surface: 368.427	Hydrophilic surface: 132.284

Pharmacophoric Properties
Hydrogen bond donors: 2	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.