MMsINC Database Search


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MMsINC code: MMs02338143

Type: Neutral
Formula: C₂₀H₂₂O₂

SMILES:

O=C(C(=O)c1cc(C)c(cc1C)C)c1cc(C)c(cc1C)C

InChI:

InChI=1/C20H22O2/c1-11-7-15(5)17(9-13(11)3)19(21)20(22)18-10-14(4)12(2)8-16(18)6/h7-10H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.18 kcal/mol

Physical Properties
Molecular Weight: 294.394 g/mol	logS: -6.63256	SlogP: 4.60272	Reactive groups: 1

Topological Properties
Globularity: 0.0134738	Sterimol/B1: 2.58467	Sterimol/B2: 2.64589	Sterimol/B3: 5.06222
Sterimol/B4: 5.38027	Sterimol/L: 16.2472

Surface and Volume Properties
Accessible surface: 557.845	Positive charged surface: 343.009	Negative charged surface: 214.836	Volume: 311.5
Hydrophobic surface: 528.585	Hydrophilic surface: 29.26

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.