MMsINC Database Search


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MMsINC code: MMs02258075

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

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

InChI:

InChI=1/C10H11NO3/c1-2-14-9-5-3-8(4-6-9)11-10(13)7-12/h3-7H,2H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1682 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.99711	SlogP: 1.2227	Reactive groups: 1

Topological Properties
Globularity: 0.0187674	Sterimol/B1: 2.49842	Sterimol/B2: 2.51255	Sterimol/B3: 3.69198
Sterimol/B4: 3.99399	Sterimol/L: 14.8485

Surface and Volume Properties
Accessible surface: 407.694	Positive charged surface: 255.835	Negative charged surface: 151.858	Volume: 182.75
Hydrophobic surface: 254.821	Hydrophilic surface: 152.873

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.