MMsINC Database Search


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MMsINC code: MMs00000769

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(N)CC(OCC)=O

InChI:

InChI=1/C18H21NO3/c1-2-21-18(20)12-17(19)15-8-10-16(11-9-15)22-13-14-6-4-3-5-7-14/h3-11,17H,2,12-13,19H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5119 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.48538	SlogP: 3.5805	Reactive groups: 1

Topological Properties
Globularity: 0.0362463	Sterimol/B1: 2.55033	Sterimol/B2: 3.06083	Sterimol/B3: 4.30401
Sterimol/B4: 5.91195	Sterimol/L: 20.7708

Surface and Volume Properties
Accessible surface: 594.063	Positive charged surface: 381.325	Negative charged surface: 212.738	Volume: 303.5
Hydrophobic surface: 484.16	Hydrophilic surface: 109.903

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00000770
ACDBLOCKS-ZINC02553908