MMsINC Database Search


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MMsINC code: MMs03861265

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

O(C(=O)c1cc(ccc1)-c1cc2c([nH]cc2C=O)cc1)C

InChI:

InChI=1/C17H13NO3/c1-21-17(20)13-4-2-3-11(7-13)12-5-6-16-15(8-12)14(10-19)9-18-16/h2-10,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4852 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -4.489	SlogP: 3.434	Reactive groups: 1

Topological Properties
Globularity: 0.0028686	Sterimol/B1: 2.375	Sterimol/B2: 2.37511	Sterimol/B3: 4.00548
Sterimol/B4: 5.79045	Sterimol/L: 16.8829

Surface and Volume Properties
Accessible surface: 515.829	Positive charged surface: 283.921	Negative charged surface: 214.178	Volume: 266.125
Hydrophobic surface: 360.861	Hydrophilic surface: 154.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.