MMsINC Database Search


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MMsINC code: MMs02424348

Type: Neutral
Formula: C₂₀H₁₈O₇

SMILES:

Oc1c2c(cc(O)c1C(=O)CCCCC)C(=O)c1c(C2=O)c(O)cc(O)c1

InChI:

InChI=1/C20H18O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,21,23-24,27H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.194 kcal/mol

Physical Properties
Molecular Weight: 370.357 g/mol	logS: -4.4969	SlogP: 3.0474	Reactive groups: 0

Topological Properties
Globularity: 0.0133178	Sterimol/B1: 2.40016	Sterimol/B2: 2.74873	Sterimol/B3: 4.26474
Sterimol/B4: 4.85005	Sterimol/L: 20.3578

Surface and Volume Properties
Accessible surface: 605.229	Positive charged surface: 403.315	Negative charged surface: 201.914	Volume: 325.75
Hydrophobic surface: 334.588	Hydrophilic surface: 270.641

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.