MMsINC Database Search


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MMsINC code: MMs02022665

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

Oc1cc(O)c(cc1C(=O)Cc1ncccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7033 kcal/mol

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

Topological Properties
Globularity: 0.0385996	Sterimol/B1: 2.11304	Sterimol/B2: 2.5989	Sterimol/B3: 3.30084
Sterimol/B4: 6.66753	Sterimol/L: 14.8199

Surface and Volume Properties
Accessible surface: 466.789	Positive charged surface: 304.584	Negative charged surface: 162.205	Volume: 231.875
Hydrophobic surface: 349.903	Hydrophilic surface: 116.886

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.