MMsINC Database Search


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MMsINC code: MMs00712254

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O1c2cc(OC(=O)c3ccc(cc3)C)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C21H18O4/c1-13-6-8-14(9-7-13)20(22)24-15-10-11-17-16-4-2-3-5-18(16)21(23)25-19(17)12-15/h6-12H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1132 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -6.63473	SlogP: 4.46082	Reactive groups: 0

Topological Properties
Globularity: 0.0321901	Sterimol/B1: 3.34602	Sterimol/B2: 3.62442	Sterimol/B3: 3.66512
Sterimol/B4: 5.13613	Sterimol/L: 19.3516

Surface and Volume Properties
Accessible surface: 587.4	Positive charged surface: 357.179	Negative charged surface: 230.221	Volume: 317.375
Hydrophobic surface: 497.343	Hydrophilic surface: 90.057

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.