MMsINC Database Search


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MMsINC code: MMs00495976

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1cc(ccc1O)C1NCCc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C18H21NO4/c1-21-15-9-12(4-5-14(15)20)18-13-10-17(23-3)16(22-2)8-11(13)6-7-19-18/h4-5,8-10,18-20H,6-7H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.915 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -2.86634	SlogP: 2.74857	Reactive groups: 0

Topological Properties
Globularity: 0.171437	Sterimol/B1: 2.05411	Sterimol/B2: 5.03643	Sterimol/B3: 6.46769
Sterimol/B4: 6.73263	Sterimol/L: 14.155

Surface and Volume Properties
Accessible surface: 550.558	Positive charged surface: 445.904	Negative charged surface: 104.654	Volume: 305.25
Hydrophobic surface: 453.115	Hydrophilic surface: 97.443

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00495977
CHEMBLOCK-ZINC00089370