MMsINC Database Search


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MMsINC code: MMs01089809

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O(C)c1ccc(cc1)C(O)Cc1ccncc1

InChI:

InChI=1/C14H15NO2/c1-17-13-4-2-12(3-5-13)14(16)10-11-6-8-15-9-7-11/h2-9,14,16H,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3776 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -1.77751	SlogP: 2.46177	Reactive groups: 0

Topological Properties
Globularity: 0.0322264	Sterimol/B1: 2.37864	Sterimol/B2: 3.18056	Sterimol/B3: 3.69325
Sterimol/B4: 4.64492	Sterimol/L: 15.5904

Surface and Volume Properties
Accessible surface: 461.337	Positive charged surface: 321.746	Negative charged surface: 139.591	Volume: 230.5
Hydrophobic surface: 402.685	Hydrophilic surface: 58.652

Pharmacophoric Properties
Hydrogen bond donors: 1	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.