MMsINC Database Search


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MMsINC code: MMs02443101

Type: Neutral
Formula: C₂₀H₁₃NO₄

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1Cc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.922 kcal/mol

Physical Properties
Molecular Weight: 331.327 g/mol	logS: -3.85881	SlogP: 2.85897	Reactive groups: 0

Topological Properties
Globularity: 0.0833295	Sterimol/B1: 3.11074	Sterimol/B2: 4.03238	Sterimol/B3: 4.58651
Sterimol/B4: 5.70051	Sterimol/L: 16.2644

Surface and Volume Properties
Accessible surface: 538.414	Positive charged surface: 334.967	Negative charged surface: 203.447	Volume: 299.25
Hydrophobic surface: 407.583	Hydrophilic surface: 130.831

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.