MMsINC Database Search


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MMsINC code: MMs00631130

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O(C(=O)c1ccccc1O)C1CCc2c(cccc2)C1=O

InChI:

InChI=1/C17H14O4/c18-14-8-4-3-7-13(14)17(20)21-15-10-9-11-5-1-2-6-12(11)16(15)19/h1-8,15,18H,9-10H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8085 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -3.88955	SlogP: 2.74667	Reactive groups: 0

Topological Properties
Globularity: 0.0735303	Sterimol/B1: 3.48492	Sterimol/B2: 3.55227	Sterimol/B3: 4.2254
Sterimol/B4: 4.73824	Sterimol/L: 16.4015

Surface and Volume Properties
Accessible surface: 511.776	Positive charged surface: 294.853	Negative charged surface: 216.923	Volume: 263
Hydrophobic surface: 416.18	Hydrophilic surface: 95.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.