MMsINC Database Search


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MMsINC code: MMs02678003

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

o1c2cc([nH]c2cc1-c1ccc(cc1)C)C(OC)=O

InChI:

InChI=1/C15H13NO3/c1-9-3-5-10(6-4-9)13-7-11-14(19-13)8-12(16-11)15(17)18-2/h3-8,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8309 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -4.64598	SlogP: 3.52292	Reactive groups: 0

Topological Properties
Globularity: 0.00467044	Sterimol/B1: 2.3765	Sterimol/B2: 2.51209	Sterimol/B3: 3.55328
Sterimol/B4: 4.06923	Sterimol/L: 17.5334

Surface and Volume Properties
Accessible surface: 503.257	Positive charged surface: 309.903	Negative charged surface: 193.354	Volume: 243.25
Hydrophobic surface: 419.43	Hydrophilic surface: 83.827

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.