MMsINC Database Search


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MMsINC code: MMs03090540

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O1c2c(OC1)cc1c(C34C(N(CC3O)C1)CC(OC)C=C4)c2

InChI:

InChI=1/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15-,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.639 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -2.08979	SlogP: 1.4531	Reactive groups: 0

Topological Properties
Globularity: 0.134579	Sterimol/B1: 2.58407	Sterimol/B2: 3.05238	Sterimol/B3: 4.98998
Sterimol/B4: 6.03264	Sterimol/L: 15.2591

Surface and Volume Properties
Accessible surface: 498.788	Positive charged surface: 395.452	Negative charged surface: 103.337	Volume: 276.5
Hydrophobic surface: 367.644	Hydrophilic surface: 131.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.