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MMsINC code: MMs02991137

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9757 kcal/mol

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

Topological Properties
Globularity: 0.0527003	Sterimol/B1: 2.96154	Sterimol/B2: 4.45596	Sterimol/B3: 4.79906
Sterimol/B4: 5.08094	Sterimol/L: 17.5354

Surface and Volume Properties
Accessible surface: 574.482	Positive charged surface: 405.847	Negative charged surface: 168.634	Volume: 307.375
Hydrophobic surface: 454.5	Hydrophilic surface: 119.982

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

MMs02991138
PUBCHEM-ZINC03080994