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MMsINC code: MMs03381900

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

O(C(=O)c1ccccc1C(O)=O)CC1C2CC(C1)CC2

InChI:

InChI=1/C16H18O4/c17-15(18)13-3-1-2-4-14(13)16(19)20-9-12-8-10-5-6-11(12)7-10/h1-4,10-12H,5-9H2,(H,17,18)/t10-,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6827 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -4.32356	SlogP: 2.9778	Reactive groups: 0

Topological Properties
Globularity: 0.0550835	Sterimol/B1: 3.17278	Sterimol/B2: 3.43082	Sterimol/B3: 3.70413
Sterimol/B4: 6.59863	Sterimol/L: 14.8549

Surface and Volume Properties
Accessible surface: 511.772	Positive charged surface: 336.57	Negative charged surface: 175.203	Volume: 265
Hydrophobic surface: 402.213	Hydrophilic surface: 109.559

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03381901
PUBCHEM-ZINC05771763