MMsINC Database Search


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MMsINC code: MMs02308150

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O1CCN(Cc2cc(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C12H15NO4/c1-15-10-4-3-9(7-11(10)16-2)8-13-5-6-17-12(13)14/h3-4,7H,5-6,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3839 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.75144	SlogP: 1.9224	Reactive groups: 0

Topological Properties
Globularity: 0.123604	Sterimol/B1: 3.09085	Sterimol/B2: 3.26702	Sterimol/B3: 4.40028
Sterimol/B4: 7.03822	Sterimol/L: 13.4565

Surface and Volume Properties
Accessible surface: 454.855	Positive charged surface: 361.747	Negative charged surface: 93.1079	Volume: 224.125
Hydrophobic surface: 368.26	Hydrophilic surface: 86.595

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.