MMsINC Database Search


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MMsINC code: MMs00763740

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O1c2c(C(C)=C(Cc3ccccc3)C1=O)c(OCC)cc(c2)C

InChI:

InChI=1/C20H20O3/c1-4-22-17-10-13(2)11-18-19(17)14(3)16(20(21)23-18)12-15-8-6-5-7-9-15/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8017 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -5.79187	SlogP: 4.32889	Reactive groups: 0

Topological Properties
Globularity: 0.103262	Sterimol/B1: 2.01637	Sterimol/B2: 3.84175	Sterimol/B3: 4.06178
Sterimol/B4: 8.90077	Sterimol/L: 14.0827

Surface and Volume Properties
Accessible surface: 549.543	Positive charged surface: 344.911	Negative charged surface: 204.632	Volume: 311.125
Hydrophobic surface: 481.323	Hydrophilic surface: 68.22

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.