MMsINC Database Search


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MMsINC code: MMs02211091

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(C(=O)c1ccc(OCCCC)cc1)c1ccc(cc1)CC

InChI:

InChI=1/C19H22O3/c1-3-5-14-21-17-12-8-16(9-13-17)19(20)22-18-10-6-15(4-2)7-11-18/h6-13H,3-5,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1764 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.58266	SlogP: 4.64707	Reactive groups: 0

Topological Properties
Globularity: 0.0218295	Sterimol/B1: 2.6807	Sterimol/B2: 3.36803	Sterimol/B3: 3.6335
Sterimol/B4: 5.68622	Sterimol/L: 21.4376

Surface and Volume Properties
Accessible surface: 619.035	Positive charged surface: 400.592	Negative charged surface: 218.443	Volume: 309.5
Hydrophobic surface: 535.834	Hydrophilic surface: 83.201

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.