MMsINC Database Search


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MMsINC code: MMs02660765

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O(C(=O)c1c(c-2n(CCc3c-2cccc3)c1C(OC)=O)C(OC)=O)C

InChI:

InChI=1/C18H17NO6/c1-23-16(20)12-13(17(21)24-2)15(18(22)25-3)19-9-8-10-6-4-5-7-11(10)14(12)19/h4-7H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2419 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -3.59927	SlogP: 2.33737	Reactive groups: 0

Topological Properties
Globularity: 0.0575655	Sterimol/B1: 2.12381	Sterimol/B2: 2.48197	Sterimol/B3: 4.19971
Sterimol/B4: 10.6554	Sterimol/L: 14.0207

Surface and Volume Properties
Accessible surface: 580.617	Positive charged surface: 409.608	Negative charged surface: 171.009	Volume: 312
Hydrophobic surface: 476.421	Hydrophilic surface: 104.196

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.