MMsINC Database Search


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MMsINC code: MMs02677448

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

Oc1c(C)c(O)ccc1C(=O)Cc1ncccc1

InChI:

InChI=1/C14H13NO3/c1-9-12(16)6-5-11(14(9)18)13(17)8-10-4-2-3-7-15-10/h2-7,16,18H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0398 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -1.85051	SlogP: 2.22659	Reactive groups: 0

Topological Properties
Globularity: 0.0405708	Sterimol/B1: 2.41614	Sterimol/B2: 2.6636	Sterimol/B3: 3.49581
Sterimol/B4: 5.92101	Sterimol/L: 14.5768

Surface and Volume Properties
Accessible surface: 462.995	Positive charged surface: 299.384	Negative charged surface: 163.611	Volume: 232.625
Hydrophobic surface: 353.269	Hydrophilic surface: 109.726

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.