MMsINC Database Search


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MMsINC code: MMs02625386

Type: Neutral
Formula: C₁₉H₁₅NO₄

SMILES:

O1c2cc(ccc2OC1)Cc1nc(cc2c1cc1OCOc1c2)C

InChI:

InChI=1/C19H15NO4/c1-11-4-13-7-18-19(24-10-23-18)8-14(13)15(20-11)5-12-2-3-16-17(6-12)22-9-21-16/h2-4,6-8H,5,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0866 kcal/mol

Physical Properties
Molecular Weight: 321.332 g/mol	logS: -4.18406	SlogP: 3.59139	Reactive groups: 0

Topological Properties
Globularity: 0.120717	Sterimol/B1: 2.05307	Sterimol/B2: 2.7178	Sterimol/B3: 4.64624
Sterimol/B4: 10.6576	Sterimol/L: 12.9953

Surface and Volume Properties
Accessible surface: 541.889	Positive charged surface: 361.101	Negative charged surface: 171.294	Volume: 293.75
Hydrophobic surface: 427.375	Hydrophilic surface: 114.514

Pharmacophoric Properties
Hydrogen bond donors: 0	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.