MMsINC Database Search


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MMsINC code: MMs00477798

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O(C)c1c2NC(=O)C(CCCC)=C(O)c2ccc1

InChI:

InChI=1/C14H17NO3/c1-3-4-6-10-13(16)9-7-5-8-11(18-2)12(9)15-14(10)17/h5,7-8H,3-4,6H2,1-2H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6684 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -3.50226	SlogP: 3.1066	Reactive groups: 0

Topological Properties
Globularity: 0.0504242	Sterimol/B1: 2.21827	Sterimol/B2: 3.71407	Sterimol/B3: 4.47129
Sterimol/B4: 5.01612	Sterimol/L: 15.2423

Surface and Volume Properties
Accessible surface: 480.009	Positive charged surface: 343.396	Negative charged surface: 136.613	Volume: 241
Hydrophobic surface: 361.482	Hydrophilic surface: 118.527

Pharmacophoric Properties
Hydrogen bond donors: 2	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.