MMsINC Database Search


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MMsINC code: MMs03542708

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

OC(C(N)Cc1ccccc1)C(O)=O

InChI:

InChI=1/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5297 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -0.90457	SlogP: 0.00187	Reactive groups: 0

Topological Properties
Globularity: 0.130748	Sterimol/B1: 2.67525	Sterimol/B2: 3.58601	Sterimol/B3: 3.66253
Sterimol/B4: 3.92813	Sterimol/L: 12.4056

Surface and Volume Properties
Accessible surface: 395.152	Positive charged surface: 232.441	Negative charged surface: 162.712	Volume: 187.75
Hydrophobic surface: 235.68	Hydrophilic surface: 159.472

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.