MMsINC Database Search


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MMsINC code: MMs00539359

Type: Neutral
Formula: C₁₈H₂₃NO₄

SMILES:

O(C(=O)C)c1cc2c(n(CCCC)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C18H23NO4/c1-5-7-10-19-12(3)17(18(21)22-6-2)15-11-14(23-13(4)20)8-9-16(15)19/h8-9,11H,5-7,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0302 kcal/mol

Physical Properties
Molecular Weight: 317.385 g/mol	logS: -3.98884	SlogP: 4.11822	Reactive groups: 0

Topological Properties
Globularity: 0.0965761	Sterimol/B1: 2.28481	Sterimol/B2: 4.90443	Sterimol/B3: 5.42761
Sterimol/B4: 8.20541	Sterimol/L: 16.096

Surface and Volume Properties
Accessible surface: 618.55	Positive charged surface: 397.687	Negative charged surface: 215.711	Volume: 319.125
Hydrophobic surface: 491.454	Hydrophilic surface: 127.096

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.