MMsINC Database Search


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MMsINC code: MMs01020035

Type: Neutral
Formula: C₂₀H₂₁NO₇

SMILES:

O1C2(CCCCC2)C(C(=O)Nc2cc3OCOc3cc2C(OC)=O)=C(C)C1=O

InChI:

InChI=1/C20H21NO7/c1-11-16(20(28-18(11)23)6-4-3-5-7-20)17(22)21-13-9-15-14(26-10-27-15)8-12(13)19(24)25-2/h8-9H,3-7,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.402 kcal/mol

Physical Properties
Molecular Weight: 387.388 g/mol	logS: -4.48431	SlogP: 2.7166	Reactive groups: 0

Topological Properties
Globularity: 0.100721	Sterimol/B1: 2.08521	Sterimol/B2: 2.46483	Sterimol/B3: 5.28103
Sterimol/B4: 10.9128	Sterimol/L: 14.8328

Surface and Volume Properties
Accessible surface: 597.006	Positive charged surface: 424.378	Negative charged surface: 172.627	Volume: 343.875
Hydrophobic surface: 455	Hydrophilic surface: 142.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.