MMsINC Database Search


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MMsINC code: MMs02666099

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2622 kcal/mol

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

Topological Properties
Globularity: 0.0839396	Sterimol/B1: 2.23186	Sterimol/B2: 4.02828	Sterimol/B3: 5.60303
Sterimol/B4: 6.61313	Sterimol/L: 15.1913

Surface and Volume Properties
Accessible surface: 544.832	Positive charged surface: 376.961	Negative charged surface: 167.871	Volume: 303.375
Hydrophobic surface: 447.881	Hydrophilic surface: 96.951

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.