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MMsINC code: MMs02351542

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0802 kcal/mol

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

Topological Properties
Globularity: 0.160819	Sterimol/B1: 2.81948	Sterimol/B2: 4.58301	Sterimol/B3: 4.89093
Sterimol/B4: 5.39747	Sterimol/L: 14.9547

Surface and Volume Properties
Accessible surface: 510.408	Positive charged surface: 351.642	Negative charged surface: 158.766	Volume: 286.875
Hydrophobic surface: 371.188	Hydrophilic surface: 139.22

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

MMs02351543
NCID-ZINC01728095