MMsINC Database Search


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MMsINC code: MMs02746012

Type: Neutral
Formula: C₉H₁₀NO₂-

SMILES:

O(C(=O)C([NH-])c1ccccc1)C

InChI:

InChI=1/C9H10NO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/q-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1704 kcal/mol

Physical Properties
Molecular Weight: 164.184 g/mol	logS: -1.48236	SlogP: 1.2791	Reactive groups: 0

Topological Properties
Globularity: 0.186696	Sterimol/B1: 2.52847	Sterimol/B2: 2.81417	Sterimol/B3: 4.31285
Sterimol/B4: 5.28711	Sterimol/L: 11.1375

Surface and Volume Properties
Accessible surface: 368.056	Positive charged surface: 223.797	Negative charged surface: 144.259	Volume: 162.5
Hydrophobic surface: 287.825	Hydrophilic surface: 80.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	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.