MMsINC Database Search


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MMsINC code: MMs02333978

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

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

InChI:

InChI=1/C9H11NO3/c10-9(12)13-6-8(11)7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H2,10,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3486 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.51128	SlogP: 0.9108	Reactive groups: 0

Topological Properties
Globularity: 0.0808165	Sterimol/B1: 3.00801	Sterimol/B2: 3.57416	Sterimol/B3: 3.71996
Sterimol/B4: 3.94178	Sterimol/L: 13.1357

Surface and Volume Properties
Accessible surface: 389.081	Positive charged surface: 233.209	Negative charged surface: 155.872	Volume: 170.875
Hydrophobic surface: 221.18	Hydrophilic surface: 167.901

Pharmacophoric Properties
Hydrogen bond donors: 2	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.