MMsINC Database Search


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MMsINC code: MMs02443102

Type: Neutral
Formula: C₂₀H₁₃NO₄

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1Cc1cccnc1

InChI:

InChI=1/C20H13NO4/c22-15-9-12(8-11-4-3-7-21-10-11)18(23)17-16(15)19(24)13-5-1-2-6-14(13)20(17)25/h1-7,9-10,22-23H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1253 kcal/mol

Physical Properties
Molecular Weight: 331.327 g/mol	logS: -3.70589	SlogP: 2.85897	Reactive groups: 0

Topological Properties
Globularity: 0.0838246	Sterimol/B1: 3.43955	Sterimol/B2: 4.05376	Sterimol/B3: 4.42297
Sterimol/B4: 5.77897	Sterimol/L: 15.505

Surface and Volume Properties
Accessible surface: 533.677	Positive charged surface: 341.283	Negative charged surface: 192.394	Volume: 299.75
Hydrophobic surface: 387.267	Hydrophilic surface: 146.41

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.