MMsINC Database Search


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MMsINC code: MMs02858583

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

OC(C(=O)NCCO)c1ccccc1

InChI:

InChI=1/C10H13NO3/c12-7-6-11-10(14)9(13)8-4-2-1-3-5-8/h1-5,9,12-13H,6-7H2,(H,11,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3026 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.12593	SlogP: -0.076	Reactive groups: 0

Topological Properties
Globularity: 0.159258	Sterimol/B1: 2.57642	Sterimol/B2: 3.10696	Sterimol/B3: 4.0024
Sterimol/B4: 6.1655	Sterimol/L: 11.2783

Surface and Volume Properties
Accessible surface: 409.604	Positive charged surface: 262.87	Negative charged surface: 146.733	Volume: 187.5
Hydrophobic surface: 281.881	Hydrophilic surface: 127.723

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.