MMsINC Database Search


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MMsINC code: MMs02991135

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

OC(=O)C1CCCCC1C(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C18H25NO3/c1-2-3-6-13-9-11-14(12-10-13)19-17(20)15-7-4-5-8-16(15)18(21)22/h9-12,15-16H,2-8H2,1H3,(H,19,20)(H,21,22)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0758 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -4.69817	SlogP: 3.85867	Reactive groups: 0

Topological Properties
Globularity: 0.0532344	Sterimol/B1: 2.51013	Sterimol/B2: 3.50077	Sterimol/B3: 5.15767
Sterimol/B4: 6.42033	Sterimol/L: 18.4042

Surface and Volume Properties
Accessible surface: 593.192	Positive charged surface: 416.439	Negative charged surface: 176.753	Volume: 310.375
Hydrophobic surface: 465.363	Hydrophilic surface: 127.829

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02991136
PUBCHEM-ZINC03080993