MMsINC Database Search


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MMsINC code: MMs02628487

Type: Neutral
Formula: C₂₁H₁₈O₃

SMILES:

O(C(=O)COc1ccc(cc1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H18O3/c1-16-7-11-19(12-8-16)23-15-21(22)24-20-13-9-18(10-14-20)17-5-3-2-4-6-17/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.252 kcal/mol

Physical Properties
Molecular Weight: 318.372 g/mol	logS: -6.47606	SlogP: 4.64642	Reactive groups: 0

Topological Properties
Globularity: 0.0269635	Sterimol/B1: 3.19608	Sterimol/B2: 3.55996	Sterimol/B3: 3.7662
Sterimol/B4: 3.96917	Sterimol/L: 21.3248

Surface and Volume Properties
Accessible surface: 609.607	Positive charged surface: 325.01	Negative charged surface: 273.986	Volume: 318.25
Hydrophobic surface: 565.458	Hydrophilic surface: 44.149

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.