MMsINC Database Search


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MMsINC code: MMs00330168

Type: Neutral
Formula: C₂₀H₁₅NO₃

SMILES:

OC=1c2c(C(=O)C=1c1nc3c(cc(O)cc3)cc1)c(cc(c2)C)C

InChI:

InChI=1/C20H15NO3/c1-10-7-11(2)17-14(8-10)19(23)18(20(17)24)16-5-3-12-9-13(22)4-6-15(12)21-16/h3-9,22-23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4015 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -5.09693	SlogP: 4.17984	Reactive groups: 1

Topological Properties
Globularity: 0.00527122	Sterimol/B1: 2.41085	Sterimol/B2: 2.50476	Sterimol/B3: 2.50974
Sterimol/B4: 6.62545	Sterimol/L: 17.4939

Surface and Volume Properties
Accessible surface: 549.272	Positive charged surface: 312.535	Negative charged surface: 231.201	Volume: 301.375
Hydrophobic surface: 422.853	Hydrophilic surface: 126.419

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00330169
ASINEX-ZINC04385455