MMsINC Database Search


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MMsINC code: MMs00095639

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O=C1NCC(C1C(O)=O)c1ccccc1

InChI:

InChI=1/C11H11NO3/c13-10-9(11(14)15)8(6-12-10)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,12,13)(H,14,15)/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1161 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -1.3682	SlogP: 0.6008	Reactive groups: 0

Topological Properties
Globularity: 0.253747	Sterimol/B1: 3.18674	Sterimol/B2: 3.73572	Sterimol/B3: 3.93664
Sterimol/B4: 4.30458	Sterimol/L: 11.4495

Surface and Volume Properties
Accessible surface: 378.788	Positive charged surface: 233.768	Negative charged surface: 145.02	Volume: 186.625
Hydrophobic surface: 231.837	Hydrophilic surface: 146.951

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00095640
ASINEX-ZINC00235619