MMsINC Database Search


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MMsINC code: MMs02351540

Type: Neutral
Formula: C₁₇H₂₀O₅

SMILES:

O(C)c1ccc(cc1)C1(CC(C)=C(CC1C(O)=O)C)C(O)=O

InChI:

InChI=1/C17H20O5/c1-10-8-14(15(18)19)17(16(20)21,9-11(10)2)12-4-6-13(22-3)7-5-12/h4-7,14H,8-9H2,1-3H3,(H,18,19)(H,20,21)/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9524 kcal/mol

Physical Properties
Molecular Weight: 304.342 g/mol	logS: -2.04687	SlogP: 2.8486	Reactive groups: 0

Topological Properties
Globularity: 0.144277	Sterimol/B1: 4.01744	Sterimol/B2: 4.18583	Sterimol/B3: 4.83776
Sterimol/B4: 4.96502	Sterimol/L: 15.0341

Surface and Volume Properties
Accessible surface: 511.496	Positive charged surface: 345.427	Negative charged surface: 166.069	Volume: 286.75
Hydrophobic surface: 370.534	Hydrophilic surface: 140.962

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02351541
NCID-ZINC01728094