MMsINC Database Search


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MMsINC code: MMs01490357

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)NC(C(C)C)C)=O)cccc2

InChI:

InChI=1/C18H21NO4/c1-11(2)12(3)19-17(21)10-23-18(22)15-8-13-6-4-5-7-14(13)9-16(15)20/h4-9,11-12,20H,10H2,1-3H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8102 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.51307	SlogP: 2.8629	Reactive groups: 0

Topological Properties
Globularity: 0.0348669	Sterimol/B1: 3.46751	Sterimol/B2: 4.10026	Sterimol/B3: 4.15351
Sterimol/B4: 6.11982	Sterimol/L: 18.5222

Surface and Volume Properties
Accessible surface: 591.359	Positive charged surface: 366.854	Negative charged surface: 214.555	Volume: 307.625
Hydrophobic surface: 416.349	Hydrophilic surface: 175.01

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

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.