MMsINC Database Search


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MMsINC code: MMs02440341

Type: Neutral
Formula: C₂₁H₂₀O₂

SMILES:

Oc1ccc(cc1)C=1C2CCCC(C(C=1)c1ccccc1)C2=O

InChI:

InChI=1/C21H20O2/c22-16-11-9-15(10-12-16)20-13-19(14-5-2-1-3-6-14)17-7-4-8-18(20)21(17)23/h1-3,5-6,9-13,17-19,22H,4,7-8H2/t17-,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.194 kcal/mol

Physical Properties
Molecular Weight: 304.389 g/mol	logS: -4.27658	SlogP: 4.5584	Reactive groups: 0

Topological Properties
Globularity: 0.151773	Sterimol/B1: 2.29178	Sterimol/B2: 3.80615	Sterimol/B3: 4.19211
Sterimol/B4: 7.86869	Sterimol/L: 14.9249

Surface and Volume Properties
Accessible surface: 522.393	Positive charged surface: 313.025	Negative charged surface: 209.368	Volume: 303
Hydrophobic surface: 424.492	Hydrophilic surface: 97.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.