MMsINC Database Search


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MMsINC code: MMs02584704

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O1c2c(C=C(C(=O)NC3CCCCCC3)C1=O)cccc2OC

InChI:

InChI=1/C18H21NO4/c1-22-15-10-6-7-12-11-14(18(21)23-16(12)15)17(20)19-13-8-4-2-3-5-9-13/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2539 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.9899	SlogP: 2.8366	Reactive groups: 0

Topological Properties
Globularity: 0.0362778	Sterimol/B1: 2.52322	Sterimol/B2: 3.17473	Sterimol/B3: 3.94919
Sterimol/B4: 6.56078	Sterimol/L: 17.111

Surface and Volume Properties
Accessible surface: 561.493	Positive charged surface: 389.915	Negative charged surface: 171.578	Volume: 304
Hydrophobic surface: 470.781	Hydrophilic surface: 90.712

Pharmacophoric Properties
Hydrogen bond donors: 1	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.