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MMsINC code: MMs02181871

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(C)c1cc2c(cc1O)C(O)CNC2

InChI:

InChI=1/C10H13NO3/c1-14-10-2-6-4-11-5-9(13)7(6)3-8(10)12/h2-3,9,11-13H,4-5H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7167 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -0.73367	SlogP: 0.8993	Reactive groups: 0

Topological Properties
Globularity: 0.0473836	Sterimol/B1: 2.55735	Sterimol/B2: 2.8597	Sterimol/B3: 3.14525
Sterimol/B4: 5.55588	Sterimol/L: 11.9715

Surface and Volume Properties
Accessible surface: 391.655	Positive charged surface: 307.18	Negative charged surface: 84.4749	Volume: 183.625
Hydrophobic surface: 251.53	Hydrophilic surface: 140.125

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02181872
MDPI-ZINC03848591