MMsINC Database Search


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MMsINC code: MMs00315763

Type: Neutral
Formula: C₂₁H₁₃NO₄

SMILES:

O1c2cc(OC)c3c(c2Nc2c1cccc2)C(=O)c1c(cccc1)C3=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.35 kcal/mol

Physical Properties
Molecular Weight: 343.338 g/mol	logS: -6.10465	SlogP: 4.3199	Reactive groups: 0

Topological Properties
Globularity: 0.00316229	Sterimol/B1: 2.3341	Sterimol/B2: 2.375	Sterimol/B3: 2.375
Sterimol/B4: 9.81786	Sterimol/L: 16.3769

Surface and Volume Properties
Accessible surface: 549.892	Positive charged surface: 344.078	Negative charged surface: 205.814	Volume: 309.5
Hydrophobic surface: 482.248	Hydrophilic surface: 67.644

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.