MMsINC Database Search


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MMsINC code: MMs03172498

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

Oc1cc(ccc1CC(N)C(O)=O)C

InChI:

InChI=1/C10H13NO3/c1-6-2-3-7(9(12)4-6)5-8(11)10(13)14/h2-4,8,12H,5,11H2,1H3,(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9956 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.21908	SlogP: 0.65499	Reactive groups: 0

Topological Properties
Globularity: 0.0723995	Sterimol/B1: 2.76745	Sterimol/B2: 3.38491	Sterimol/B3: 3.47015
Sterimol/B4: 4.31534	Sterimol/L: 12.6888

Surface and Volume Properties
Accessible surface: 406.159	Positive charged surface: 254.164	Negative charged surface: 151.995	Volume: 188
Hydrophobic surface: 224.546	Hydrophilic surface: 181.613

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.