MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02158487

Type: Neutral
Formula: C₁₂H₁₅NO₅

SMILES:

O(Cc1ccccc1)C(=O)NCCC(O)C(O)=O

InChI:

InChI=1/C12H15NO5/c14-10(11(15)16)6-7-13-12(17)18-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,17)(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3848 kcal/mol

Physical Properties
Molecular Weight: 253.254 g/mol	logS: -1.6029	SlogP: 1.0148	Reactive groups: 0

Topological Properties
Globularity: 0.0537574	Sterimol/B1: 2.94052	Sterimol/B2: 3.00436	Sterimol/B3: 4.18081
Sterimol/B4: 4.18269	Sterimol/L: 16.8244

Surface and Volume Properties
Accessible surface: 505.672	Positive charged surface: 313.04	Negative charged surface: 192.632	Volume: 231
Hydrophobic surface: 298.578	Hydrophilic surface: 207.094

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02158488
MAYBRIDGE-ZINC02145782