MMsINC Database Search


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MMsINC code: MMs01089810

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8859 kcal/mol

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

Topological Properties
Globularity: 0.030252	Sterimol/B1: 2.36731	Sterimol/B2: 3.20308	Sterimol/B3: 3.60574
Sterimol/B4: 4.62966	Sterimol/L: 15.6024

Surface and Volume Properties
Accessible surface: 463.957	Positive charged surface: 323.833	Negative charged surface: 140.123	Volume: 230.75
Hydrophobic surface: 405.033	Hydrophilic surface: 58.924

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.