MMsINC Database Search


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MMsINC code: MMs02659867

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(C)C1=CC(=O)N(c2c1ccc(OC)c2)C

InChI:

InChI=1/C12H13NO3/c1-13-10-6-8(15-2)4-5-9(10)11(16-3)7-12(13)14/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0043 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.24599	SlogP: 1.6589	Reactive groups: 0

Topological Properties
Globularity: 0.0202983	Sterimol/B1: 2.12435	Sterimol/B2: 2.37809	Sterimol/B3: 2.51324
Sterimol/B4: 7.94146	Sterimol/L: 12.7704

Surface and Volume Properties
Accessible surface: 420.123	Positive charged surface: 321.73	Negative charged surface: 98.393	Volume: 208.375
Hydrophobic surface: 362.354	Hydrophilic surface: 57.769

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.