MMsINC Database Search


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MMsINC code: MMs02847657

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

OC1c2c(ccc(O)c2)C(N(C1)C)C(OCCCC)=O

InChI:

InChI=1/C15H21NO4/c1-3-4-7-20-15(19)14-11-6-5-10(17)8-12(11)13(18)9-16(14)2/h5-6,8,13-14,17-18H,3-4,7,9H2,1-2H3/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3886 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.26661	SlogP: 1.9464	Reactive groups: 0

Topological Properties
Globularity: 0.0526419	Sterimol/B1: 2.92823	Sterimol/B2: 3.47581	Sterimol/B3: 5.69432
Sterimol/B4: 5.91874	Sterimol/L: 14.797

Surface and Volume Properties
Accessible surface: 526.976	Positive charged surface: 389.669	Negative charged surface: 137.306	Volume: 271.375
Hydrophobic surface: 381.47	Hydrophilic surface: 145.506

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.