MMsINC Database Search


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MMsINC code: MMs01798688

Type: Neutral
Formula: C₂₃H₂₂O₄

SMILES:

O1c2cc(OC(C(=O)c3ccccc3)C)ccc2C2=C(CCCCC2)C1=O

InChI:

InChI=1/C23H22O4/c1-15(22(24)16-8-4-2-5-9-16)26-17-12-13-19-18-10-6-3-7-11-20(18)23(25)27-21(19)14-17/h2,4-5,8-9,12-15H,3,6-7,10-11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.219 kcal/mol

Physical Properties
Molecular Weight: 362.425 g/mol	logS: -7.03881	SlogP: 4.9735	Reactive groups: 0

Topological Properties
Globularity: 0.0416583	Sterimol/B1: 1.98007	Sterimol/B2: 4.27991	Sterimol/B3: 5.26875
Sterimol/B4: 5.47072	Sterimol/L: 19.0015

Surface and Volume Properties
Accessible surface: 613.981	Positive charged surface: 358.059	Negative charged surface: 255.922	Volume: 348.125
Hydrophobic surface: 500.874	Hydrophilic surface: 113.107

Pharmacophoric Properties
Hydrogen bond donors: 0	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.