MMsINC Database Search


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MMsINC code: MMs02866493

Type: Neutral
Formula: C₂₃H₂₂O₂

SMILES:

O(C(=O)c1cc2c(cc1)cccc2)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C23H22O2/c24-23(21-11-10-18-8-4-5-9-20(18)16-21)25-22-14-12-19(13-15-22)17-6-2-1-3-7-17/h4-5,8-17H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9664 kcal/mol

Physical Properties
Molecular Weight: 330.427 g/mol	logS: -8.3248	SlogP: 6.1067	Reactive groups: 0

Topological Properties
Globularity: 0.029713	Sterimol/B1: 2.97191	Sterimol/B2: 4.0365	Sterimol/B3: 4.35276
Sterimol/B4: 4.43609	Sterimol/L: 20.4691

Surface and Volume Properties
Accessible surface: 611.372	Positive charged surface: 373.542	Negative charged surface: 227.631	Volume: 337
Hydrophobic surface: 580.432	Hydrophilic surface: 30.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.