MMsINC Database Search


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MMsINC code: MMs02863409

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

O(C(C(=O)N)c1ccccc1)C(=O)C

InChI:

InChI=1/C10H11NO3/c1-7(12)14-9(10(11)13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H2,11,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9713 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -2.05253	SlogP: 0.8716	Reactive groups: 0

Topological Properties
Globularity: 0.148922	Sterimol/B1: 2.66994	Sterimol/B2: 2.92194	Sterimol/B3: 3.77145
Sterimol/B4: 6.03959	Sterimol/L: 12.0219

Surface and Volume Properties
Accessible surface: 402.345	Positive charged surface: 227.476	Negative charged surface: 174.869	Volume: 184
Hydrophobic surface: 275.492	Hydrophilic surface: 126.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.