MMsINC Database Search


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MMsINC code: MMs00326107

Type: Neutral
Formula: C₂₁H₁₃NO₄

SMILES:

O1c2cc(O)c3c(c2Nc2c1cc(cc2)C)C(=O)c1c(cccc1)C3=O

InChI:

InChI=1/C21H13NO4/c1-10-6-7-13-15(8-10)26-16-9-14(23)17-18(19(16)22-13)21(25)12-5-3-2-4-11(12)20(17)24/h2-9,22-23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.988 kcal/mol

Physical Properties
Molecular Weight: 343.338 g/mol	logS: -6.16624	SlogP: 4.32532	Reactive groups: 0

Topological Properties
Globularity: 0.00659866	Sterimol/B1: 2.07872	Sterimol/B2: 2.70863	Sterimol/B3: 4.37773
Sterimol/B4: 6.03614	Sterimol/L: 17.2113

Surface and Volume Properties
Accessible surface: 543.986	Positive charged surface: 320.42	Negative charged surface: 223.566	Volume: 304.25
Hydrophobic surface: 436.401	Hydrophilic surface: 107.585

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: no related molecules available.