MMsINC Database Search


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MMsINC code: MMs01432272

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)Cc1cc(C)c(cc1)C

InChI:

InChI=1/C21H20O4/c1-13-4-7-18-17(11-21(23)25-19(18)8-13)12-24-20(22)10-16-6-5-14(2)15(3)9-16/h4-9,11H,10,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2724 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -6.43989	SlogP: 3.70013	Reactive groups: 1

Topological Properties
Globularity: 0.0446477	Sterimol/B1: 2.49177	Sterimol/B2: 4.10948	Sterimol/B3: 4.23144
Sterimol/B4: 7.8283	Sterimol/L: 19.3056

Surface and Volume Properties
Accessible surface: 623.33	Positive charged surface: 366.788	Negative charged surface: 256.543	Volume: 329.75
Hydrophobic surface: 525.137	Hydrophilic surface: 98.193

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.