MMsINC Database Search


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MMsINC code: MMs00803301

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O(CCn1cc(c2c1cccc2)C(O)=O)c1ccccc1

InChI:

InChI=1/C17H15NO3/c19-17(20)15-12-18(16-9-5-4-8-14(15)16)10-11-21-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5773 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.38291	SlogP: 3.6849	Reactive groups: 0

Topological Properties
Globularity: 0.0958757	Sterimol/B1: 3.13527	Sterimol/B2: 4.916	Sterimol/B3: 5.40029
Sterimol/B4: 5.47727	Sterimol/L: 15.2451

Surface and Volume Properties
Accessible surface: 538.215	Positive charged surface: 294.613	Negative charged surface: 237.386	Volume: 274.25
Hydrophobic surface: 424.104	Hydrophilic surface: 114.111

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

MMs00803302
CHEMBRIDGE-ZINC04854679