MMsINC Database Search


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MMsINC code: MMs02175974

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C)c1ccc(cc1O)Cc1c2cc(OC)c(O)cc2cnc1

InChI:

InChI=1/C18H17NO4/c1-22-17-4-3-11(6-15(17)20)5-12-9-19-10-13-7-16(21)18(23-2)8-14(12)13/h3-4,6-10,20-21H,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.355 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.18441	SlogP: 3.25397	Reactive groups: 0

Topological Properties
Globularity: 0.133674	Sterimol/B1: 2.26256	Sterimol/B2: 5.35403	Sterimol/B3: 5.47929
Sterimol/B4: 5.68486	Sterimol/L: 14.7506

Surface and Volume Properties
Accessible surface: 537.773	Positive charged surface: 397.938	Negative charged surface: 129.275	Volume: 294.25
Hydrophobic surface: 410.917	Hydrophilic surface: 126.856

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.