MMsINC Database Search


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MMsINC code: MMs02666100

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O1c2c(C=C(C(=O)NC3CCCCC3C)C1=O)cccc2OC

InChI:

InChI=1/C18H21NO4/c1-11-6-3-4-8-14(11)19-17(20)13-10-12-7-5-9-15(22-2)16(12)23-18(13)21/h5,7,9-11,14H,3-4,6,8H2,1-2H3,(H,19,20)/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2024 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.67645	SlogP: 2.6925	Reactive groups: 0

Topological Properties
Globularity: 0.0458147	Sterimol/B1: 2.38876	Sterimol/B2: 2.68817	Sterimol/B3: 4.92886
Sterimol/B4: 6.48419	Sterimol/L: 16.8596

Surface and Volume Properties
Accessible surface: 565.04	Positive charged surface: 391.116	Negative charged surface: 173.924	Volume: 302.875
Hydrophobic surface: 457.806	Hydrophilic surface: 107.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.