MMsINC Database Search


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MMsINC code: MMs00271622

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O(C)c1ccc(cc1)CN1c2c(cccc2)C(=O)C1=O

InChI:

InChI=1/C16H13NO3/c1-20-12-8-6-11(7-9-12)10-17-14-5-3-2-4-13(14)15(18)16(17)19/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.533 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.75301	SlogP: 2.6911	Reactive groups: 0

Topological Properties
Globularity: 0.117669	Sterimol/B1: 2.91289	Sterimol/B2: 3.20934	Sterimol/B3: 4.65524
Sterimol/B4: 6.52771	Sterimol/L: 13.574

Surface and Volume Properties
Accessible surface: 482.814	Positive charged surface: 287.494	Negative charged surface: 195.319	Volume: 253.75
Hydrophobic surface: 375.461	Hydrophilic surface: 107.353

Pharmacophoric Properties
Hydrogen bond donors: 0	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.