MMsINC Database Search


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MMsINC code: MMs02638513

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O(C)c1ccc(cc1)C(O)Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5954 kcal/mol

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

Topological Properties
Globularity: 0.0311781	Sterimol/B1: 2.38993	Sterimol/B2: 3.3835	Sterimol/B3: 3.69934
Sterimol/B4: 4.58952	Sterimol/L: 16.2504

Surface and Volume Properties
Accessible surface: 460.038	Positive charged surface: 312.067	Negative charged surface: 147.971	Volume: 231
Hydrophobic surface: 401.127	Hydrophilic surface: 58.911

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.