MMsINC Database Search


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MMsINC code: MMs00855584

Type: Neutral
Formula: C₂₁H₁₅NO₄

SMILES:

O(c1ccc(cc1)C)c1cc2c(cc1)C(=O)N(c1ccccc1O)C2=O

InChI:

InChI=1/C21H15NO4/c1-13-6-8-14(9-7-13)26-15-10-11-16-17(12-15)21(25)22(20(16)24)18-4-2-3-5-19(18)23/h2-12,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.81 kcal/mol

Physical Properties
Molecular Weight: 345.354 g/mol	logS: -5.65327	SlogP: 4.29352	Reactive groups: 0

Topological Properties
Globularity: 0.0539707	Sterimol/B1: 2.67023	Sterimol/B2: 3.76008	Sterimol/B3: 4.17753
Sterimol/B4: 6.17286	Sterimol/L: 18.3978

Surface and Volume Properties
Accessible surface: 595.451	Positive charged surface: 320.105	Negative charged surface: 275.346	Volume: 322.75
Hydrophobic surface: 483.449	Hydrophilic surface: 112.002

Pharmacophoric Properties
Hydrogen bond donors: 1	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.