MMsINC Database Search


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MMsINC code: MMs02345839

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O(C(=O)Cc1ccc(cc1)CCc1ccc(cc1)CC(OC)=O)C

InChI:

InChI=1/C20H22O4/c1-23-19(21)13-17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)14-20(22)24-2/h5-12H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2089 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -4.76258	SlogP: 2.90268	Reactive groups: 1

Topological Properties
Globularity: 0.0292381	Sterimol/B1: 2.46906	Sterimol/B2: 3.61467	Sterimol/B3: 3.62505
Sterimol/B4: 4.26353	Sterimol/L: 23.1605

Surface and Volume Properties
Accessible surface: 639.163	Positive charged surface: 450.106	Negative charged surface: 189.057	Volume: 332.375
Hydrophobic surface: 562.238	Hydrophilic surface: 76.925

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

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.